4XGH

X-ray Crystal Structure of Citrate Synthase from Burkholderia thailandensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	H 3 2
Unit cell lengths	120.250, 120.250, 219.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.573 - 2.100
R-factor	0.2092
Rwork	0.208
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3L96
RMSD bond length	0.002
RMSD bond angle	0.584
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.046	0.011	0.560
Rmeas	0.056	0.013	0.681
Total number of observations	110577
Number of reflections	35644	405	2618
<I/σ(I)>	18.65	71	2.44
Completeness [%]	99.2	88.6	99.9
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	JCSG screen H2: 1.0 M ammonium sulfate, 1% PEG3350, 0.1 M BIS-TRIS pH 5.50