4TV6

Crystal Structure of Citrate Synthase Variant SbnG E151Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-29
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54180
Spacegroup name	P 3 1 2
Unit cell lengths	77.240, 77.240, 75.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.052 - 2.600
R-factor	0.2342
Rwork	0.232
R-free	0.28190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.748
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.050	27.050	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.089	0.040	0.246
Rmeas	0.097
Rpim	0.037	0.023	0.017
Total number of observations	34715	1118	4906
Number of reflections	7119
<I/σ(I)>	11.5	20.1	5.1
Completeness [%]	87.5	79.7	87.3
Redundancy	4.9	4.9	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	5% (v/v) tascimate, 0.1 M HEPES, 10% PEG MME 5000, 40 mM gaunidine hydrochloride, 5 mM oxaloacetate, 5 mM coeznyme A