6MP2

Crystal structure of BlMan5B solved by SIRAS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.459
Spacegroup name	P 21 21 21
Unit cell lengths	76.570, 101.918, 171.585
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.850 - 1.980
R-factor	0.167
Rwork	0.166
R-free	0.18860
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.850	48.850	2.100
High resolution limit [Å]	1.980	5.900	1.980
Rmerge	0.076	0.031	1.049
Rmeas	0.085	0.034	1.248
Total number of observations	460151
Number of reflections	92510	3782	13973
<I/σ(I)>	13.51	44.96	1.31
Completeness [%]	98.2	99.1	93.1
Redundancy	4.974	5.621	3.188
CC(1/2)	0.999	0.999	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		273.15	100 mM sodium citrate pH 4.5 and 12-16% PEG 3000