9R2C

CpKRS in complex with inhibitor DDD01038762

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]	100
Detector technology	PIXEL
Collection date	2016-05-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97623
Spacegroup name	P 2 21 21
Unit cell lengths	72.595, 116.129, 142.036
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.904 - 1.840
Rwork	0.162
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.688
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.160	1.850
High resolution limit [Å]	1.840	1.840
Rmerge	0.088	0.807
Rpim	0.053	0.580
Number of reflections	104930	4721
<I/σ(I)>	14.4	2
Completeness [%]	100.0	97
Redundancy	6.3	4.4
CC(1/2)	0.999	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	protein: 30 mg/ml in 25 mM HEPES, 0.5 M NaCl, 5% glycerol, 2 mM TCEP reservoir: 25 % PEG3350, 0.2 M Lithium sulfate, 0.1 M tris pH 7.8