8ENJ

Design, synthesis, biological evaluation, and X-ray crystallography of diarylpyrazole derivatives possessing terminal arylsulfonamide moieties as anti-proliferative agents targeting c-Jun N-terminal kinase (JNK)

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	2021-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.999
Spacegroup name	P 21 21 21
Unit cell lengths	51.670, 71.840, 107.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.680 - 2.810
R-factor	0.239
Rwork	0.236
R-free	0.29480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jnk
RMSD bond length	0.005
RMSD bond angle	0.543
Data reduction software	MOSFLM
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (dev_4694)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.840	2.960
High resolution limit [Å]	2.810	2.810
Rmerge	0.118
Number of reflections	10268	1470
<I/σ(I)>	9.6
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	0.997	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.2 M ammonium tartrate pH 7.2, 18 % PEG 3350