6FY4

Structure of human NAD(P) H:quinone oxidoreductase in complex with N-(2-bromophenyl)pyrrolidine-1-sulfonamide

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	2017-05-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0009
Spacegroup name	P 31 1 2
Unit cell lengths	121.369, 121.369, 158.252
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.751 - 2.760
R-factor	0.2216
Rwork	0.218
R-free	0.29020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cet
RMSD bond length	0.009
RMSD bond angle	1.210
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.560	2.890
High resolution limit [Å]	2.760	2.760
Rmerge	0.158	0.587
Rmeas	0.162	0.604
Rpim	0.038	0.142
Number of reflections	34531	4561
<I/σ(I)>	15.1	5.3
Completeness [%]	100.0	100
Redundancy	18.6	17.9
CC(1/2)	0.996	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.9	293	0.2 M magnesium chloride hexahydrate, 20% w/v polyethylene glycol 3350, pH 5.9