7P6N

ROCK2 IN COMPLEX WITH COMPOUND 12

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	2017-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99998
Spacegroup name	P 1
Unit cell lengths	95.902, 101.596, 102.755
Unit cell angles	83.92, 73.64, 77.71

Refinement procedure

Resolution	99.150 - 3.000
R-factor	0.1859
Rwork	0.185
R-free	0.28790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.014
RMSD bond angle	1.907
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.150	3.250
High resolution limit [Å]	3.000	3.000
Rmerge	0.068	0.710
Rmeas	0.096	0.019
Number of reflections	68934	236
<I/σ(I)>	9.7	0.9
Completeness [%]	94.7	93.7
Redundancy	1.7	1.6
CC(1/2)	0.996	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.25	293	PEG6000, LiCl, MES/NaOH