9FQL

Crystal structure of hDM2 in complex with a peptidic ligand containing a di-urea insert.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978570
Spacegroup name	P 21 21 21
Unit cell lengths	41.986, 85.076, 198.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.651 - 2.000
R-factor	0.222
Rwork	0.221
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.850	42.850	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.098	0.060	0.729
Rmeas	0.102	0.064	0.757
Rpim	0.029	0.021	0.204
Total number of observations	619745	6432	47676
Number of reflections	49185	662	3530
<I/σ(I)>	14.6	29.1	3.3
Completeness [%]	100.0	99.2	100
Redundancy	12.6	9.7	13.5
CC(1/2)	0.997	0.998	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	298	1 M Na2HPO4/K2HPO4 pH 6.9, 30% Glycerol