5X3G

The WT UNG crystal structure from Nitratifractor salsuginis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	37.874, 59.393, 99.678
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.934 - 2.021
R-factor	0.2155
Rwork	0.213
R-free	0.26080
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.646
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	CRANK2
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.020	2.020
Rmerge	0.129	0.806
Number of reflections	15396	1517
<I/σ(I)>	25.3	3
Completeness [%]	100.0	100
Redundancy	12.7	13
CC(1/2)		0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	10% PEG3350, 0.1 M HEPES pH7.0