7SZR

NIK bound to inhibitor G02792917

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-23
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.979490
Spacegroup name	P 43
Unit cell lengths	144.540, 144.540, 46.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.180 - 2.800
R-factor	0.2306
Rwork	0.229
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g4y
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20rc3-4406_final)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.180	2.900
High resolution limit [Å]	2.800	2.800
Rmeas	0.112
Rpim		0.524
Number of reflections	45790	2374
<I/σ(I)>	15.26	1.51
Completeness [%]	99.8
Redundancy	6.6
CC(1/2)	0.998	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2	277	100 mM sodium citrate tribasic dihydrate (pH 6.2), 0.5 M ammonium sulfate, 0.9 M lithium sulfate