The IUCr-UNESCO Open Lab in Pakistan

Partners of IUCr and UNESCO for OpenLab Pakistan: Bruker 

Venue: International Center for Chemical and Biological Sciences (ICCBS), University of Karachi

The OpenLab Pakistan was held in conjunction with the IYCr2014 South Asia Summit Meeting on "Vistas in Structural Chemistry" in order to give the opportunity to participants to meet renowned structural chemists and crystallographers.

See the photo gallery | Read the report

Advisory Committee

Prof. Dr. Atta-ur-Rahman (FRS, Chief Patron ICCBS)
Prof. Dr. Gautam R. Desiraju (President, IUCr)

Organizing Secretary

Prof. Dr. M. Iqbal Choudhary, H.I., S.I., T.I. (Director, ICCBS)

Coordinator

Dr. Sammer Yousuf (Assistant Professor, ICCBS)

Resource Persons

Prof. Dr. Gautam R. Desiraju (President, IUCr)
Prof. S. Natarajan (Indian Institute of Sciences)
Prof. Dr. M. Nawaz Tahir (University of Sargodha)
Dr. Maqsood Ahmed (Assistant Professor, The Islamia University of Bahawalpur)
Dr. Sammer Yousuf (Assistant Professor, ICCBS)

Important dates
Application deadline (with financial support request): 10 April 2014
Notification of acceptance: 15 April 2014

How to apply
Researchers and scholars from all government and private organizations from Pakistan and regional countries are welcomed to submit their applications, along with their resume and letter of recommendation of their supervisor / head of the department, by email to Dr. Sammer Yousuf.

Participation is free of charge. A limited number of accommodation and travel support is also available. 

Programme

Wednesday, April 30, 2014

16.00-16.30 Inauguration Ceremony
Seminar Room, H.E.J. Research Institute of Chemistry, ICCBS

16.00 Welcome Remarks, Dr. Sammer Yousuf, Assistant Professor, ICCBS
16.05 Introduction to OpenLab Pakistan, Dr. Eric R. Hovestreijdt, Business Manager, Bruker (Germany)
16.10 Address, Prof. Dr. M. Iqbal Choudhary, H.I., S.I., T.I., Director, ICCBS
16.15 Address (Chief Guest) Prof. Dr. Gautam R. Desiraju, President, International Union of Crystallography
16.30 Group Photo at HEJ Institute Lawn

Thursday, May 1, 2014

09.00-13.30 Introductory lectures
L.E.J. National Science Information Center, ICCBS

09.00-11.00 Prof. Dr. Gautam R. Desiraju, Use of Cambridge Structural Database in Analysis of Small Molecules Crystal Structure
11.00-11.30 Tea/Coffee Break (Multipurpose Hall, ICCBS)
11.30-13.30 Prof. S. Natarajan, Polymorphism and Crystals of MOF

13.30-14.30 Lunch Break (Multipurpose Hall, ICCBS)

14.30-16.00 Hands-on Training Session I: Selection and Mounting of Good Quality Crystal
X-Ray Diffraction Laboratory of ICCBS, HEJ Building (two groups of 10 participants each)

Content:
1. Introduction to basic functions and parts of single-crystal X-ray diffractometer
2. How to check quality of crystals by using a microscope
3. Selection and mounting of crystal on goniometer head
4. Alignment of crystal
5. Collection of diffraction data

Friday, May 2, 2014

09.30-13.00 Theory and Practical Session II: Data reduction
L.E.J. National Science Information Center, ICCBS

Content:
1. Intensity correction (absorption and polarization corrections). Theory and practical session.
2. Data reduction, sorting and merging using SORTAV. Theory and practical session.

11.00-11.30 Tea/Coffee Break (Multipurpose Hall, ICCBS)

13.00-14.00 Lunch Break (Multipurpose Hall, ICCBS)

14.00-15.00 Theory and Practical Session III: Examination of Data
L.E.J. National Science Information Center, ICCBS

Content:
1. Examination of data quality using XRDK plots

15.00-16.00 Hands-on Training Session IV: Selection and Mounting of Good Quality Crystals
X-Ray Diffraction Laboratory of ICCBS, HEJ Building

First group of 10 participants will repeat all aspects of Session I by themselves

Saturday, May 3, 2014

09.30-13.00 Theory and Practical Session V: Theory and Practical of Structure Refinement
L.E.J. National Science Information Center, ICCBS

Content:
1. Introduction to structure refinement
2. How to refine a crystal structure using different methods

11.00-11.30 Tea/Coffee Break

13.00-14.00 Lunch Break

14.00-15.00 Theory and Practical Session VI: Theory and Practical of Structure Refinement
L.E.J. National Science Information Center, ICCBS

Content:
1. Introduction to structure refinement
2. How to refine a crystal structure using different methods 

15.00-16.00 Hands-on Training Session VII: Selection and Mounting of Good Quality Crystals
 X-Ray Diffraction Laboratory of ICCBS, HEJ Building

Second group of 10 participants will repeat all aspects of Session I by themselves

Sunday, May 4, 2014

09.30-13.00 Theory and Practical Session VIII: Cif/res/ins and Other Related Files
L.E.J. National Science Information Center, ICCBS

Content:
1. Introduction to SHELXL (ins, res) file format.
2. The use of IUCr CheckCIF and how to deal with serious alerts

11.00-11.30 Tea/Coffee Break

13.00-14.00 Lunch Break

14.00-16.00 Hands-on Training Session IX: Selection and Mounting of Good Quality Crystals
 X-Ray Diffraction Laboratory of ICCBS, HEJ Building

Third and fourth group of 10 participants will repeat all aspects of Session I by themselves

16.00-16.30 Tea/Coffee Break

Monday, May 5, 2014

09.30-13.00 Theory and Practical Session X: Structure refinement
L.E.J. National Science Information Center, ICCBS

Content:
1. Use of multipolar atom model (MM) and MoPro methods for structure refinement.

11.00-11.30 Tea/Coffee Break

13.00-14.00 Lunch Break

14.00-16.00 Hands-on Training Session XI: Solution of a crystal structure from given XRD data
 L.E.J. National Science Information Center, ICCBS

Content:
1. Solution of a crystal structure from given XRD data by using SHELXTL program
2. Preparation of cif file to obtain CCDC number

16.00-16.30 Tea/Coffee Break

Tuesday, May 6, 2014

09.30-13.00 Theory and Practical Session XII: Use of Mercury
L.E.J. National Science Information Center, ICCBS

Content:
1. Introduction and use of Mercury for structure and packing analysis

11.00-11.30 Tea/Coffee Break

13.00-14.00 Lunch Break

14.00-16.00 Hands-on Training Session XIII: Solution of a crystal structure from given XRD data
 L.E.J. National Science Information Center, ICCBS

16.00-16.30 Tea/Coffee Break

Wednesday, May 7, 2014

09.30-13.00 Theory and Practical Session XIV: Databases
L.E.J. National Science Information Center, ICCBS

Content:
1. ELMAM2
2. PDB

11.00-11.30 Tea/Coffee Break

13.00-14.00 Lunch Break

14.00-16.00 Hands-on Training Session XV: Solution of a crystal structure from given XRD data
 L.E.J. National Science Information Center, ICCBS

16.00-16.30 Tea/Coffee Break

Thursday, May 8, 2014

09.30-11.00 Theory and Practical Session XVI: Publication of data
L.E.J. National Science Information Center, ICCBS

Content:
1. Preparation of cif file for publication of data
2. How to obtain good quality crystals? 

11.00-11.30 Tea/Coffee Break

11.30-13.00 Open Forum Session XVII: Publication of data
L.E.J. National Science Information Center, ICCBS

Content:
1. Address to queries of participants regarding solution or handling of data
2. How to obtain good quality crystals?  

13.00-14.00 Lunch Break

14.00-15.00 Concluding Session
L.E.J. National Science Information Center, ICCBS

15.00-15.30 Closing Reception at L.E.J. National Science Information Center, ICCBS