5HMI

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	2015-08-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	39.473, 38.915, 132.505
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.340 - 1.740
R-factor	0.2087
Rwork	0.208
R-free	0.22890
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.190
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]	44.170	44.170	1.940
High resolution limit [Å]	1.740	3.890	1.740
Rmerge	0.035	0.026	0.351
Rpim	0.015
Total number of observations	137686
Number of reflections	21845
<I/σ(I)>	22.6	53.5	4
Completeness [%]	100.0	99.6	100
Redundancy	6.3	5.7	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 M ammonium sulfate, 100 mM NaCitrate/Citric acid