6KXT

BON1-C2B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9789
Spacegroup name	I 2 2 2
Unit cell lengths	47.844, 69.594, 77.396
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.730 - 1.250
R-factor	0.1699
Rwork	0.168
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.855
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.730	40.700	1.270
High resolution limit [Å]	1.250	6.850	1.250
Rmerge	0.073	0.020	1.800
Rmeas	0.076	0.021	1.000
Rpim	0.021	0.006	1.000
Number of reflections	32577	264	868
<I/σ(I)>	16.4
Completeness [%]	90.1	99.3	48.8
Redundancy	12.2	11.7	7.7
CC(1/2)	1.000	1.000	0.403

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	Two moles of ammonium sulfate