8C12

Identification of an intermediate activation state of PAK5 reveals a novel mechanism of kinase inhibition.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	57.355, 58.313, 129.472
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.169 - 1.549
Rwork	0.197
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.208
Data reduction software	DIALS (3.8.1)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.170	1.580
High resolution limit [Å]	1.549	1.550
Rmerge	0.056	2.812
Rmeas	0.059	2.922
Rpim	0.016	0.783
Number of reflections	64001	3075
<I/σ(I)>	16.3
Completeness [%]	100.0	97.8
Redundancy	13.4	13.4
CC(1/2)	0.999	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.12 M Alcohols (0.2 M 1,6-Hexanediol, 0.2 M 1-Butanol, 0.2 M 1,2_Propanediol, 0.2 M 2-Propanol, 0.2 M 1,4-Butanediol, 0.2 M 1,3-Propanediol), 0.1 M Buffer System 2 (1.0 M Sodium HEPES, MOPS) pH 7.5, 37.5% precipitant (M1K3350)