6M9S

Crystal structure of SeMet SznF from Streptomyces achromogenes var. streptozoticus NRRL 2697

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	61.510, 109.460, 365.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.090 - 2.080
R-factor	0.17506
Rwork	0.174
R-free	0.18889
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.199
Data reduction software	XDS (VERSION Jan 26, 2018)
Data scaling software	XSCALE (VERSION Jan 26, 2018)
Phasing software	HKL2Map (Version 0.4.e-beta)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.090	49.089	2.210
High resolution limit [Å]	2.080	6.200	2.080
Rmerge	0.087	0.034	0.912
Rmeas	0.092	0.036	0.977
Number of reflections	141875	10813	47195
<I/σ(I)>	16.95	58.41	2.06
Completeness [%]	99.8	99.8	98.8
Redundancy	10.069	10.33	7.85
CC(1/2)	0.999	1.000	0.754

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris, pH 8.5, 0.1 M magnesium chloride, 15-30% w/v PEG4000