5WT2

NifS from Helicobacter pylori

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-20
Detector	RAYONIX MX225HE
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	103.010, 103.010, 133.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.553 - 2.301
R-factor	0.2165
Rwork	0.215
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ecx
RMSD bond length	0.003
RMSD bond angle	0.624
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.553	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.074	0.821
Rmeas	0.077	0.851
Rpim	0.021	0.223
Total number of observations	448717
Number of reflections	32281	3195
<I/σ(I)>	24.34	3.78
Completeness [%]	98.5	99.72
Redundancy	7.44	7.614
CC(1/2)	0.997	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	HEPES/NaOH, PEG 4000, glycerol, isopropanol