8R2A

CpKRS complexed with lysine and an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	73.099, 118.667, 142.837
Unit cell angles	90.00, 90.38, 90.00

Refinement procedure

Resolution	47.657 - 2.400
Rwork	0.226
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.192
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.660	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.108	0.767
Rpim	0.102	0.706
Number of reflections	91915	4619
<I/σ(I)>	8.6	1.6
Completeness [%]	96.7	97.6
Redundancy	3.3	3.4
CC(1/2)	0.992	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Protein buffer: 25 mM HEPES, 500 mM NaCl, 5% glycerol, 0.5 mM TCEP, pH 7.0, 30 mg/ml Reservoir: 0.2 M Li2SO4, 14-18% PEG 3350, 0.1 M tris pH 7.4-7.8