7A0L

Joint neutron/X-ray room temperature structure of perdeuterated Aspergillus flavus urate oxidase in complex with the 8-azaxanthine inhibitor and catalytic water bound in the peroxo hole

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ILL BEAMLINE LADI III
Synchrotron site	ILL
Beamline	LADI III
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2018-10-30
Detector	LADI III
Wavelength(s)	3.12-4.20
Spacegroup name	I 2 2 2
Unit cell lengths	80.628, 96.130, 105.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.210 - 2.100
Rwork	0.215
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d12
RMSD bond length	0.010
RMSD bond angle	1.411
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.210	1.350
High resolution limit [Å]	2.100	2.100	1.330
Rmerge	0.141	0.383	1.273
Rpim	0.079	0.215	0.598
Number of reflections	19234	2357	4505
<I/σ(I)>	5.8	2.9
Completeness [%]	80.2	68.1	96.9
Redundancy	3.4	3.3	5.3
CC(1/2)	0.987	0.826	0.465

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.6	291	TRIS-Acetate, PEG 8000, 8AZA
1	BATCH MODE	7.6	291	TRIS-Acetate, PEG 8000, 8AZA