4OFX

Crystal Structure of a Putative Cystathionine beta-Synthase from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	67.171, 99.739, 42.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.690 - 1.740
R-factor	0.1969
Rwork	0.195
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m54
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.780
High resolution limit [Å]	1.736	4.740	1.736
Rmerge	0.040	0.017	0.654
Number of reflections	29333
<I/σ(I)>	20.1
Completeness [%]	97.6	93.3	87.2
Redundancy	4.6	4.2	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	20% PEG3350, 0.05 M sodium chloride, 0.1 M Tris, 2% ethylene glycol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K