6ZEW

Keap1 kelch domain bound to a small molecule fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 61
Unit cell lengths	103.715, 103.715, 56.294
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.910 - 1.380
R-factor	0.1626
Rwork	0.162
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.004
RMSD bond angle	0.858
Data reduction software	xia2 (1.8.5)
Data scaling software	xia2 (1.8.5)
Phasing software	PHASER (1.13-2998)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.910	1.430
High resolution limit [Å]	1.378	1.380
Rmerge	0.077	0.767
Rmeas	0.084	0.836
Rpim	0.032	0.330
Number of reflections	70870	7028
<I/σ(I)>	10.25	1.25
Completeness [%]	100.0	99.91
Redundancy	6.8	6.3
CC(1/2)	0.998	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.5 M Ammonium sulfate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6 and 1.0 M Lithium sulfate monohydrate