5O00

Ure2p5 from Phanerochaete chrysosporium cocrystallized with 1-(S-glutathionyl)-2,4-dinitrobenzene.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979502
Spacegroup name	P 31 2 1
Unit cell lengths	73.466, 73.466, 94.945
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.048 - 2.030
R-factor	0.1585
Rwork	0.158
R-free	0.17670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f0c
RMSD bond length	0.004
RMSD bond angle	0.715
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((dev_2722: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.470	2.140
High resolution limit [Å]	2.030	2.030
Rmerge	0.136	0.901
Rpim	0.043	0.284
Number of reflections	19688	2820
<I/σ(I)>	14.4	3.1
Completeness [%]	100.0	100
Redundancy	10.9	11
CC(1/2)	0.998	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		277	3.5M Ammonium Sulfate