10PI

JAK1 kinase (JH1 domain) in complex with povorcitinib

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-28
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.8856
Spacegroup name	C 1 2 1
Unit cell lengths	176.897, 49.489, 85.807
Unit cell angles	90.00, 118.43, 90.00

Refinement procedure

Resolution	29.340 - 1.540
R-factor	0.1798
Rwork	0.178
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.490
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.340	1.580
High resolution limit [Å]	1.540	1.540
Rmerge	0.070	0.600
Rmeas	0.080	0.720
Rpim	0.050	0.400
Number of reflections	94440	13625
<I/σ(I)>	7.3
Completeness [%]	97.7	97.1
Redundancy	2.9	3
CC(1/2)	1.000	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M BIS-TRIS-Propane, pH 8.50, 20 % (w/v) PEG 3350, 5 mM K2-H-Phosphate, 5 mM K-H2-Phosphate, 5 mM Na2-H-Phosphate, 5 mM Na-H2-Phosphate