9Z2S

Structure of KIT V654A mutant with Compound 11

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	103
Detector technology	PIXEL
Collection date	2020-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	47.682, 79.906, 92.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.080 - 2.100
R-factor	0.16967
Rwork	0.166
R-free	0.22993
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.847
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.080	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.066	0.651
Rmeas	0.073	0.735
Rpim	0.032	0.333
Total number of observations		8064
Number of reflections	20964	1729
<I/σ(I)>	12.1	2
Completeness [%]	99.0
Redundancy	4.9	4.7
CC(1/2)	0.999	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	8% PEG 4000 0.1 M HEPES, pH 8.2