5NM0

Nb36 Ser85Cys with Hg, crystal form 1

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	2016-06-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.008
Spacegroup name	P 21 21 21
Unit cell lengths	37.610, 93.070, 142.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.255 - 1.500
R-factor	0.1892
Rwork	0.189
R-free	0.21130
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.781
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.255	71.255	1.540
High resolution limit [Å]	1.500	6.700	1.500
Rmerge	0.045	0.024	1.075
Rmeas	0.054	0.028	1.290
Number of reflections	153776	1709	11332
<I/σ(I)>	12.59	40.3	1.06
Completeness [%]	99.5	97.1	99.5
Redundancy	3.39	3.56	3.32
CC(1/2)	0.999	0.999	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.5	292	0.1 M Citric acid, 25% w/v PEG 3350