5OTF

MRCK beta in complex with BDP-00009066

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.88
Spacegroup name	C 1 2 1
Unit cell lengths	115.190, 44.056, 91.845
Unit cell angles	90.00, 107.60, 90.00

Refinement procedure

Resolution	29.770 - 2.000
R-factor	0.201
Rwork	0.200
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uak
RMSD bond length	0.019
RMSD bond angle	1.801
Data reduction software	XDS (2014-01-10)
Data scaling software	Aimless (0.3.11)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.770	29.770	2.050
High resolution limit [Å]	2.000	8.950	2.000
Rmerge	0.085	0.022	0.856
Rmeas	0.102	0.027	1.021
Rpim	0.055	0.015	0.550
Total number of observations		1100	6789
Number of reflections	29757
<I/σ(I)>	11.6	45.6	1.7
Completeness [%]	99.2	93.8	94.8
Redundancy	3.3	3.2	3.3
CC(1/2)	0.998	0.999	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	277	12-18% PEG 3350, 100mM ammonium sulphate, 100mM sodium potassium tartrate, 100mM bis-tris pH 5.6