5HMH

HDM2 in complex with a 3,3-Disubstituted Piperidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	39.640, 39.127, 132.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.170 - 1.790
R-factor	0.2127
Rwork	0.211
R-free	0.23880
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	d*TREK
Phasing software	REFMAC
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	132.340	132.340	2.000
High resolution limit [Å]	1.790	4.010	1.790
Rmerge	0.030	0.019	0.391
Rpim	0.013
Total number of observations	126342
Number of reflections	20118
<I/σ(I)>	26.9	74.4	4
Completeness [%]	99.9	99.9	100
Redundancy	6.3	5.8	6.4
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	303	1.8-2.2 Ammonium sulfate