8GM9

Structure of Citrate Synthase(CitA) in Mycobacterium Tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-29
Detector	RAYONIX MX-300
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	75.330, 121.033, 99.584
Unit cell angles	90.00, 94.73, 90.00

Refinement procedure

Resolution	43.060 - 2.400
R-factor	0.2209
Rwork	0.220
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.443
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158:000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.060	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.169	1.057
Rmeas	0.200	1.233
Rpim	0.106	0.631
Number of reflections	65711	6925
<I/σ(I)>	6.93
Completeness [%]	94.3	99.77
Redundancy	3.5	3.8
CC(1/2)	0.982	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.02 M magnesium chloride, 0.1 M HEPES pH 7.5, and 22 % w/v poly(acrylic acid sodium salt) 5100, 0.1 M barium chloride