9R1I

Keap1 - inhibitor complex - 3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-07-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	126.420, 75.540, 48.900
Unit cell angles	90.00, 105.98, 90.00

Refinement procedure

Resolution	47.010 - 2.530
R-factor	0.185
Rwork	0.183
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.161
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.160	1.780
High resolution limit [Å]	1.690	1.690
Rmerge	0.126	0.498
Rmeas	0.145	0.585
Rpim	0.070	0.301
Total number of observations		25291
Number of reflections	48910	7093
<I/σ(I)>	6.9	2.4
Completeness [%]	99.8
Redundancy	4.1	3.6
CC(1/2)	0.994	0.437

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	3.5 M Sodium Formate, pH 7.0