28OQ

Protein Kinaze domain PAK1 complexed with NVS inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 1 21 1
Unit cell lengths	63.560, 75.420, 65.070
Unit cell angles	90.00, 107.79, 90.00

Refinement procedure

Resolution	37.890 - 2.280
R-factor	0.2199
Rwork	0.217
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.896
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.900	2.420
High resolution limit [Å]	2.280	2.280
Number of reflections	26289	4008
<I/σ(I)>	19.2	1
Completeness [%]	97.8
Redundancy	6.5
CC(1/2)	0.997	0.394

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	0.1 M HEPES pH 7.5, 0.2 M ammonium sulfate , 24 % (w/v) PEG 1357 3350