4IA9

Crystal structure of human WD REPEAT DOMAIN 5 in complex with 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97912
Spacegroup name	P 21 21 2
Unit cell lengths	80.800, 86.029, 40.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.630 - 1.660
R-factor	0.1781
Rwork	0.177
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3smr
RMSD bond length	0.009
RMSD bond angle	1.295
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP (10.2..35)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.660	1.660
Number of reflections	34118
<I/σ(I)>	24.4	2.2
Completeness [%]	98.9	97.8
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5	291	25% PEH 3500, 0.1 M Ammonium sulfate, 0.1 M BisTris pH5.5, vapor diffusion hanging drop, temperature 291K