4ZJJ

PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 21 21 2
Unit cell lengths	110.330, 113.790, 116.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	116.360 - 2.200
R-factor	0.2032
Rwork	0.201
R-free	0.23840
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall
Low resolution limit [Å]	116.400
High resolution limit [Å]	2.200
Number of reflections	69148
<I/σ(I)>	13.8
Completeness [%]	99.9
Redundancy	7.34

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Equal volumes (0.8 uL) of reservoir solution and protein solution were mixed. Reservoir solution: 16.8% (w/v) PEG3350, 0.2 M magnesium formate (dihydrate)