7NA4

HDM2 in complex with compound 63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03
Spacegroup name	P 61 2 2
Unit cell lengths	55.736, 55.736, 101.296
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.280 - 1.840
R-factor	0.1938
Rwork	0.191
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.743
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	2.090
High resolution limit [Å]	1.840	1.840
Rmerge	0.063	0.599
Rmeas	0.065	0.026
Number of reflections	8607	46
<I/σ(I)>	31.77	5.5
Completeness [%]	99.9	99.7
Redundancy	19.7	18.6
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	undisclosed