4U2K

X-ray structure uridine phosphorylase from Vibrio cholerae in complex with anticancer compound at 2.13 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-05
Detector	PSI PILATUS 6M
Wavelength(s)	1.000039
Spacegroup name	P 31
Unit cell lengths	91.280, 91.280, 137.227
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.771 - 2.130
R-factor	0.2101
Rwork	0.208
R-free	0.26190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g8j
RMSD bond length	0.009
RMSD bond angle	1.219
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.02)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.003	38.003	2.250
High resolution limit [Å]	2.130	6.740	2.130
Rmerge		0.066	0.429
Rmeas	0.115
Rpim	0.036	0.022	0.146
Total number of observations	708536	22187	98132
Number of reflections	71570
<I/σ(I)>	13.8	29.1	5.2
Completeness [%]	100.0	99.4	100
Redundancy	9.9	9.8	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	PEG4000, 0.1M TRIS-HCl, 0.2M MgCl2x6H2O