8S00

CpKRS complexed with lysine and an inhibitor

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	2020-10-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97627
Spacegroup name	P 2 21 21
Unit cell lengths	72.987, 121.761, 143.092
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.080 - 2.000
Rwork	0.182
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.337
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.080	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.223	2.516
Rpim	0.090	1.002
Number of reflections	86869	64489
<I/σ(I)>	8.7	1.2
Completeness [%]	100.0	100
Redundancy	13.8	14.1
CC(1/2)	0.997	0.494

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, 30 mg/ml Reservoir: 0.2 M Li2SO4, 14-18% PEG3350, 0.1 M tris pH 7.4-7.8