3TQX

Structure of the 2-amino-3-ketobutyrate coenzyme A ligase (kbl) from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-29
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	113.820, 114.850, 136.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.368 - 2.304
R-factor	0.2184
Rwork	0.215
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fc4
RMSD bond length	0.002
RMSD bond angle	0.606
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.340
High resolution limit [Å]	2.300	6.230	2.300
Rmerge	0.106	0.056	0.425
Number of reflections	38908
<I/σ(I)>	6.7
Completeness [%]	98.1	99.7	95.2
Redundancy	3.6	3.8	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	0.1M MES pH 5.0, 20% PEG6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K