4OSE

X-ray Crystal Structure of a Putative Hydrolase from Rickettsia typhi

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	IMAGE PLATE
Collection date	2013-03-28
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.9787
Spacegroup name	C 1 2 1
Unit cell lengths	154.920, 49.060, 87.290
Unit cell angles	90.00, 94.77, 90.00

Refinement procedure

Resolution	43.494 - 2.400
R-factor	0.2029
Rwork	0.201
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bwx
RMSD bond length	0.002
RMSD bond angle	0.656
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX (dev_1615)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.061	0.021	0.518
Number of reflections	25945	318	1916
<I/σ(I)>	16.74	50.41	2.53
Completeness [%]	99.9	95.5	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MCSG1 condition E3: 30% PEG 550 MME, 0.05 M Magnesium Chloride, 0.1 M HEPES pH 7.50, VAPOR DIFFUSION, SITTING DROP, temperature 289K