5OLK

Crystal structure of the ATP-cone-containing NrdB from Leeuwenhoekiella blandensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9724
Spacegroup name	P 1
Unit cell lengths	74.003, 90.542, 90.948
Unit cell angles	110.78, 98.99, 114.11

Refinement procedure

Resolution	44.700 - 2.450
R-factor	0.207
Rwork	0.205
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1syy 5im3
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.700	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.093	1.058
Rpim	0.055	0.639
Number of reflections	67728	15753
<I/σ(I)>	7.4	1
Completeness [%]	97.8	97.3
Redundancy	3.6	3.5
CC(1/2)	0.997	0.495

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.2 M CaCl2, 0.1 M Tris (pH 8.0) and 20% w/v PEG 600, 3% 6-aminohexanoic acid