9GQ1

CSP1 H36A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.37471
Spacegroup name	C 1 2 1
Unit cell lengths	93.214, 42.260, 53.026
Unit cell angles	90.00, 91.08, 90.00

Refinement procedure

Resolution	38.488 - 1.900
Rwork	0.174
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.165
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.82))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.470	51.470	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.057	0.028	2.232
Rmeas	0.062	0.031	2.420
Rpim	0.024	0.012	0.931
Number of reflections	61289	432	3001
<I/σ(I)>	16.5	44.2	1.2
Completeness [%]	100.0	99.6	100
Redundancy	12.9	10.1	13.1
CC(1/2)	0.999	0.998	0.486

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M Tris-Bicine pH 8.5 plus 12.5% v/v 2-methyl-2,4 pentanediol (racemic), 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 0.03 M sodium fluoride, 0.03 M sodium bromide and 0.03 M sodium iodide