4OTI

Crystal Structure of PRK1 Catalytic Domain in Complex with Tofacitinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	56.281, 72.486, 94.481
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.930
R-factor	0.1869
Rwork	0.185
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.590
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.052	0.030	0.328
Number of reflections	28110
<I/σ(I)>	21.6
Completeness [%]	94.4	87.2	78.9
Redundancy	3.2	2.7	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5		100mM Tris pH 8.5, 150-225mM Ammonium acetate, 23-28% PEG 3350, Vapor diffusion