4XWI

X-ray Crystal structure of CMP-KDO Synthase from Pseudomonas aeruginosa

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	2014-10-17
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 31 2 1
Unit cell lengths	71.370, 71.370, 231.470
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.239 - 1.920
R-factor	0.1746
Rwork	0.173
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.015
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1932))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.970
High resolution limit [Å]	1.920	8.590	1.920
Rmerge	0.062	0.035	0.482
Rmeas	0.069	0.041	0.544
Total number of observations	244478
Number of reflections	53400	705	3899
<I/σ(I)>	13.74	31.13	2.61
Completeness [%]	99.9	96.7	99.8
Redundancy	4.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	Morpheus well C12 - 37.5% each of MPD, PEG1000, and PEG3350 + 0.1 M TRIS/Bicine, pH 8.50, + 0.09M each of sodium nitrate, dibasic sodium phosphate, and ammonium sulfate