6KX3

Crystal structure of RhoA protein with covalent inhibitor DC-Rhoin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	91.784, 91.784, 55.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.892 - 1.981
R-factor	0.223
Rwork	0.221
R-free	0.26770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ftn
RMSD bond length	0.008
RMSD bond angle	1.036
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.892	2.052
High resolution limit [Å]	1.981	1.981
Rmerge	0.071	0.672
Number of reflections	17117	1670
<I/σ(I)>	46.17
Completeness [%]	100.0
Redundancy	28.6
CC(1/2)	0.994	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	289	10 mg/mL mutant, 0.2M NaCl, 0.1M acetate Na (pH 4.5), 1.26M ammonium sulfate