3TRD

Structure of an alpha-beta serine hydrolase homologue 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	2011-02-24
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	49.861, 55.905, 62.513
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.256 - 1.500
R-factor	0.1679
Rwork	0.166
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.992
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.059	0.025	0.740
Number of reflections	28456
<I/σ(I)>	9
Completeness [%]	98.5	95.8	95.1
Redundancy	4.9	4.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	295	0.1M sodium acetate, 0.63M sodium dihydrogen phosphate, 0.94M dipotassium hydrogen phosphate, 0.02M sodium hydroxide, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K