4JWR

Co-crystal structure of MDM2 with inhibitor {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-24
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	56.446, 97.796, 104.194
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.900 - 2.350
R-factor	0.2365
Rwork	0.235
R-free	0.26610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jv9
RMSD bond length	0.008
RMSD bond angle	1.106
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	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.124	0.061	0.727
Number of reflections	12411
<I/σ(I)>	7.9
Completeness [%]	99.8	99.7	98.7
Redundancy	5.5	5.2	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	100 mM citrate, pH 5.0, 1.9-2.4 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 277K