7P6Q

ROCK2 IN COMPLEX WITH COMPOUND 21

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	2017-11-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99996
Spacegroup name	C 1 2 1
Unit cell lengths	150.628, 132.544, 92.178
Unit cell angles	90.00, 109.07, 90.00

Refinement procedure

Resolution	97.010 - 2.890
R-factor	0.2088
Rwork	0.208
R-free	0.26590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.010
RMSD bond angle	1.335
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.010	97.010
High resolution limit [Å]	2.890	2.890
Rmerge	0.051	0.442
Rmeas	0.062	0.030
Number of reflections	38003	148
<I/σ(I)>	16.63	3.01
Completeness [%]	98.9	98.7
Redundancy	3.2	3.3
CC(1/2)	0.998	0.997

Crystallization Conditions

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