4OGV

Co-Crystal Structure of MDM2 with Inhibitor Compound 49

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	56.301, 97.412, 105.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.740 - 2.197
R-factor	0.2573
Rwork	0.256
R-free	0.28350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4erf
RMSD bond length	0.009
RMSD bond angle	1.188
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.197	4.740	2.197
Rmerge	0.082	0.042	0.784
Number of reflections	15041
<I/σ(I)>	11
Completeness [%]	99.9	99.8	99.9
Redundancy	7	6.5	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	1.6-2.3M Ammonium Sulfate, 0.1M sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K