7ORF

Crystal structure of JNK3 in complex with FMU-001-367 (compound 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	54.849, 71.170, 108.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.110 - 1.700
R-factor	0.1689
Rwork	0.167
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x21
RMSD bond length	0.016
RMSD bond angle	1.589
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.110	30.110	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.097	0.032	0.817
Rmeas	0.115	0.035	0.983
Rpim	0.045	0.014	0.391
Number of reflections	47324	1649	6810
<I/σ(I)>	12		2
Completeness [%]	99.9	99.3	100
Redundancy	6.5	6.3	6.1
CC(1/2)	0.998	0.999	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	34% PEG400 and 0.1 M MES, pH 6.0