4ZYF

Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with NVP-CGM097

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-04-26
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 61 2 2
Unit cell lengths	55.609, 55.609, 108.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.750 - 1.800
R-factor	0.227
Rwork	0.227
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zyi
RMSD bond length	0.008
RMSD bond angle	1.040
Data reduction software	APRV
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0063)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.750	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.075	0.629
Number of reflections	9762
<I/σ(I)>	29.1	5.8
Completeness [%]	99.9	100
Redundancy	20.4	19.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	reservoir: 2M AmSulfate, 0.1M cictric acid, pH4.5, protein: 7mg/ml Hdm2 in 50mM TRIS pH8.0, 200mM NaCl, 1mM TCEP, 10% glycerol, drop: 1ul reservoir + 1ul protein