10PJ

JAK2 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	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97626
Spacegroup name	I 1 2 1
Unit cell lengths	99.610, 69.132, 110.326
Unit cell angles	90.00, 99.52, 90.00

Refinement procedure

Resolution	33.780 - 1.590
R-factor	0.2022
Rwork	0.201
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.470
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]	33.780	1.720
High resolution limit [Å]	1.590	1.590
Rmerge	0.100	0.650
Rmeas	0.120	0.760
Rpim	0.060	0.390
Number of reflections	93036	9767
<I/σ(I)>	9	2.3
Completeness [%]	93.2	98.5
Redundancy	7	7.3
CC(1/2)	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM MD - Buffer System 6 pH 8.0, 1.4 M Na2-Malonate pH 6.0