5NML

Nb36 Ser85Cys with Hg bound

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	2017-02-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.008
Spacegroup name	P 1 21 1
Unit cell lengths	83.960, 99.110, 85.410
Unit cell angles	90.00, 105.77, 90.00

Refinement procedure

Resolution	45.415 - 2.500
R-factor	0.2392
Rwork	0.238
R-free	0.26460
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.658
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]	45.415	45.415	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.072	0.024	1.276
Rmeas	0.087	0.029	1.722
Number of reflections	85113	1017	4087
<I/σ(I)>	10.35	39.18	0.57
Completeness [%]	92.8	97.9	60.8
Redundancy	3.151	3.333	2
CC(1/2)	0.998	0.999	0.157

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	0.2 M NaMalonate pH 7, 20% w/v PEG 3350