9GEX

Escherichia coli NrdR with unocuppied outer nucleotide-binding site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.2835
Spacegroup name	C 2 2 21
Unit cell lengths	51.289, 256.274, 133.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.420 - 2.600
R-factor	0.1995
Rwork	0.197
R-free	0.23940
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.515
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CRANK2
Refinement software	PHENIX (("2.0_5885": ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.420	2.650
High resolution limit [Å]	2.600	2.600
Rmerge	0.065	2.054
Rmeas	0.067	2.125
Rpim	0.017	0.541
Number of reflections	52238	5207
<I/σ(I)>	26.13	1.37
Completeness [%]	99.9	99.92
Redundancy	8	7.9
CC(1/2)	1.000	0.614

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.15M KSCN, 0.1M Tris-HCl at pH 9.0, 7% PEG6000