6A7K

X-ray structure of NdhS from T. elongatus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-14
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	P 65 2 2
Unit cell lengths	58.850, 58.850, 225.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.710 - 1.900
R-factor	0.21957
Rwork	0.219
R-free	0.23783
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c4s
RMSD bond length	0.026
RMSD bond angle	2.109
Data reduction software	XDS (VERSION Jan 26, 2018)
Data scaling software	XDS (VERSION Jan 26, 2018)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.710	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.058	0.399
Number of reflections	19195	2520
<I/σ(I)>	29	8.25
Completeness [%]	100.0	100
Redundancy	11.6	11.6
CC(1/2)	1.000	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM Sodium acetate trihydrate (pH 4.6), 100mM CdCl2, 38 % (v/v) polyethylene glycol (PEG) 400