6T85

Urocanate reductase in complex with ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	41.839, 95.762, 63.200
Unit cell angles	90.00, 91.04, 90.00

Refinement procedure

Resolution	63.189 - 1.100
R-factor	0.1086
Rwork	0.107
R-free	0.12970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d4c
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.190	63.190	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.105	0.061	0.827
Rmeas	0.111	0.064	0.991
Rpim	0.036	0.020	0.538
Total number of observations	1753417	13569	29318
Number of reflections	198264	1274	9149
<I/σ(I)>	9.5	33.3	1.2
Completeness [%]	98.6	100	92.4
Redundancy	8.8	10.7	3.2
CC(1/2)	0.999	0.995	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	20 % PEG4000 0.1 M MgCl2 0.1 M HEPES pH 7.0.