4ZYI

Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with cpd2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-13
Detector	MARRESEARCH
Wavelength(s)	1.00001
Spacegroup name	P 61 2 2
Unit cell lengths	55.748, 55.748, 107.324
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.670
R-factor	0.2394
Rwork	0.239
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zyc
RMSD bond length	0.009
RMSD bond angle	1.155
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP (9.4.09)
Refinement software	REFMAC (5.5.0063)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.730
High resolution limit [Å]	1.670	1.670
Rmerge	0.047	0.340
Total number of observations	410905
Number of reflections	12116
<I/σ(I)>	94.14	7.49
Completeness [%]	99.9	100
Redundancy	33.9	23.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	298	reservoir: 2.2M AmmoniumSulfate, 0.1M cictric acid, pH4.7. protein: 7mg/ml Hdm2 in 50mM TRIS pH8.0, 200mM NaCl, 1mM TCEP, 10% glycerol. drop: 1ul reservoir + 1ul protein