5D63

MOA-Z-VAD-fmk inhibitor complex, direct/inverted dual orientation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 63 2 2
Unit cell lengths	121.066, 121.066, 99.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.420 - 1.650
R-factor	0.16294
Rwork	0.162
R-free	0.18716
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ef2
RMSD bond length	0.023
RMSD bond angle	2.114
Data reduction software	XDS (VERSION September 26, 2012)
Data scaling software	XDS
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.420	1.750
High resolution limit [Å]	1.650	1.650
Rmerge	0.120	0.540
Number of reflections	48993
<I/σ(I)>	11.3	2
Completeness [%]	93.5	70.5
Redundancy	7.2	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293.15	0.1 M imidazole pH 8.0, 16% PEG 8000, 5% DMSO, 0.2 M calcium acetate