4EQC

Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-15
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	51.494, 103.026, 122.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.530 - 2.010
R-factor	0.19798
Rwork	0.195
R-free	0.25317
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 3FXZ
RMSD bond length	0.019
RMSD bond angle	1.856
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.168	0.597
Number of reflections	22088
<I/σ(I)>	8	2.1
Completeness [%]	99.4	100
Redundancy	4.8	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1 M HEPES, 1 M NaCl, 25% PEG 3350, 10 mM DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K