6Q96

HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 12 AT 1.8A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-30
Detector	PSI PILATUS 6M
Wavelength(s)	0.99997
Spacegroup name	P 21 21 21
Unit cell lengths	58.140, 67.593, 79.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.660 - 1.800
R-factor	0.201
Rwork	0.200
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ln2
RMSD bond length	0.008
RMSD bond angle	1.158
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.660	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.045	0.569
Rmeas	0.049	0.618
Rpim	0.060	0.494
Number of reflections	29746
<I/σ(I)>	22.6	3.1
Completeness [%]	99.8	100
Redundancy	6.5	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2.2M AmSO4, 0.2M citrate