8OSO

GTPase HRAS in complex with Zn-cyclen under 500 MPa pressure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE CRISTAL
Synchrotron site	SOLEIL
Beamline	CRISTAL
Temperature [K]	293
Detector technology	CCD
Collection date	2015-07-22
Detector	RAYONIX SX-165mm
Wavelength(s)	0.51035
Spacegroup name	P 32 2 1
Unit cell lengths	38.612, 38.612, 159.814
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.730 - 2.500
R-factor	0.2375
Rwork	0.233
R-free	0.28040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.476
Data reduction software	XDS
Data scaling software	SCALA (6.5.015)
Phasing software	MOLREP (11.4.03)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.460	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.196	0.918
Rmeas	0.230	1.082
Rpim	0.117	0.560
Total number of observations		2360
Number of reflections	4948	678
<I/σ(I)>	6.2	1.7
Completeness [%]	95.1
Redundancy	3.5	3.5
CC(1/2)	0.980	0.429

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	293	40 MM TRIS HCL, 10 MM MGCL2, 2 MM DTE, 26-30 % PEG-400