9Z2A

KHK Bound to Compound 12

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-11
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	82.566, 85.745, 136.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.500 - 2.000
R-factor	0.2156
Rwork	0.215
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.448
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.500	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.141	1.317
Number of reflections	65450	4644
<I/σ(I)>	9.22	1.23
Completeness [%]	99.0
Redundancy	5.2
CC(1/2)	0.996	0.444

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	100 mM NaCitrate pH 4.5, 200 mM Ammonium Sulfate, 10-15% PEG 8000