4W7P

Crystal Structure of ROCK 1 bound to YB-15-QD37

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-29
Detector	MAR CCD 165 mm
Wavelength(s)	0.9998
Spacegroup name	P 1 21 1
Unit cell lengths	61.545, 179.659, 89.269
Unit cell angles	90.00, 104.59, 90.00

Refinement procedure

Resolution	86.390 - 2.800
R-factor	0.2076
Rwork	0.206
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER-TNT (BUSTER 2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.830		2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.091	0.033	0.540
Rmeas	0.106	0.039	0.629
Total number of observations	173943
Number of reflections	45876	517	3382
<I/σ(I)>	12.05	24.43	2.64
Completeness [%]	99.5	96.6	100
Redundancy	3.79

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MES PH 5.5, 50 mM CACL2, 7% PEG 3350