12CV

Crystal Structure of human JNK1 Kinase Domain in complex with inhibitor CCD-2728

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	50.750, 71.835, 108.873
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.000 - 1.500
Rwork	0.170
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4flp
RMSD bond length	0.021
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	1.520
High resolution limit [Å]	1.500	1.500
Number of reflections	63835	4521
<I/σ(I)>	14.03
Completeness [%]	100.0
Redundancy	8
CC(1/2)	0.999	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	PEG/IONs screen H12 (Hampton Research) containing 1% w/v Tryptone, 1 mM Sodium Azide, 50 mM HEPES pH 7.0, 20% PEG 3350.