3K96

2.1 Angstrom resolution crystal structure of glycerol-3-phosphate dehydrogenase (gpsA) from Coxiella burnetii

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	2009-10-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	85.272, 88.452, 97.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.270 - 2.100
R-factor	0.16654
Rwork	0.164
R-free	0.21037
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z82
RMSD bond length	0.012
RMSD bond angle	1.388
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0051)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.090	0.628
Number of reflections	44246
<I/σ(I)>	21.02	3.4
Completeness [%]	99.9	100
Redundancy	7.3	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	Protein solution: 7.6 mg/mL, 0.5M Sodium chloride, 5mM BME, 0.01M Tris-HCl pH 8.3. Screen solution: PEG's II, drop G10, 0.1M Lithium chloride, 0.1M HEPES pH 7.5, 25% w/v PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K