6XYM

Nbe-LBM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.953700
Spacegroup name	P 2 21 21
Unit cell lengths	60.731, 63.855, 66.792
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.730 - 1.200
R-factor	0.1562
Rwork	0.154
R-free	0.19820
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	2.073
Data reduction software	XDS (VERSION Jan 26, 2018)
Data scaling software	Aimless
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.850	63.850	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.086	0.048	3.372
Rmeas	0.090	0.050	3.517
Rpim	0.025	0.014	0.986
Total number of observations	1061978	7144	49045
Number of reflections	81806	591	3973
<I/σ(I)>	15.9	72.3	0.8
Completeness [%]	99.9	99.7	98.7
Redundancy	13	12.1	12.3
CC(1/2)	0.999	0.999	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30 %(w/v) PEG 1500