5VM1

Crystal structure of a xyloylose kinase from Brucella ovis

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	2016-02-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	51.660, 167.070, 117.830
Unit cell angles	90.00, 101.61, 90.00

Refinement procedure

Resolution	47.481 - 2.750
R-factor	0.1691
Rwork	0.166
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ifr
RMSD bond length	0.008
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.481	47.481	2.820
High resolution limit [Å]	2.750	12.300	2.750
Rmerge	0.065	0.022	0.540
Rmeas	0.077	0.026	0.647
Total number of observations	163446
Number of reflections	50090	543	3716
<I/σ(I)>	15.21	45.41	2.42
Completeness [%]	98.6	90	99.7
Redundancy	3.263	3.064	3.253
CC(1/2)	0.998	0.999	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	BrovA.00232.a.B1.PS02131 at 15.8 mg/mL against MCSG1 screen condition B3 0.2 M ammonium acetate, 0.1 M BisTris pH 5.5, 25% PEG3350 supplemented with 20% EG as cryo in 2 steps, unique puck ID zxp4-1, crystal tracking ID 257586b3