8ZML

Structure of TNIK with inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-16
Detector	DECTRIS EIGER2 R 4M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	79.889, 89.595, 97.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.995 - 2.489
Rwork	0.256
R-free	0.32630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.177
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.995	2.590
High resolution limit [Å]	2.489	2.489
Number of reflections	25206	2769
<I/σ(I)>	17.2
Completeness [%]	99.9
Redundancy	9.2
CC(1/2)	0.999	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammonium Sulfate, 0.1 M HEPES pH 7.5, 20% w/v PEG 3350