6KXU

BON1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-09-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9789
Spacegroup name	P 1 21 1
Unit cell lengths	122.406, 118.705, 222.317
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	82.310 - 2.830
R-factor	0.206
Rwork	0.204
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.448
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]	82.310	82.310	2.880
High resolution limit [Å]	2.830	15.530	2.840
Rmerge	0.186	0.048	3.598
Rmeas	0.200	0.053	3.904
Rpim	0.075	0.021	1.492
Total number of observations		6204	45644
Number of reflections	148607	965	6900
<I/σ(I)>	7.5	30.6	0.6
Completeness [%]	98.5	97.8	92.8
Redundancy	7.1	6.4	6.6
CC(1/2)	0.997	0.995	0.282

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	PEG 8000, Manganese chloride