6KP5

crystal structure of Xanthine-guanine phosphoribosyltransferase (XGPRT) from Yersinia pestis in P21212 space group with sulphate ions in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97620
Spacegroup name	P 21 21 2
Unit cell lengths	58.320, 94.630, 51.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.315 - 1.100
R-factor	0.163
Rwork	0.162
R-free	0.18640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xtk
RMSD bond length	0.019
RMSD bond angle	2.153
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.320	47.320	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.112	0.055	1.077
Rmeas	0.117	0.058	1.130
Rpim	0.035	0.018	0.338
Number of reflections	116357	829	5672
<I/σ(I)>	10.4
Completeness [%]	99.9	99.8	99.7
Redundancy	11.3	9.9	10.8
CC(1/2)	0.998	0.994	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.2M Lithium sulphate, 0.1M Tris:HCl pH 8.5, 1.26M Ammonium Sulfate