4QO4

co-crystal structure of MDM2 (17-111) with compound 16, {(3R,5R,6S)-5-(3-CHLOROPHENYL)-6-(4-CHLOROPHENYL)-1-[(1S)-1-(6-CYCLOPROPYLPYRIDIN-2-YL)PROPYL]-3-METHYL-2-OXOPIPERIDIN-3-YL}ACETIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	56.727, 56.727, 102.382
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.700
Rwork	0.264
R-free	0.30200
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.032	0.222
Number of reflections	11035
Completeness [%]	97.1	89.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	100 mM Citrate, 1.9-2.4 M Ammonium Sulfate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K