6KG1

NifS from Helicobacter pylori, soaked with L-cysteine for 180 sec

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	102.900, 102.900, 133.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.180 - 2.700
R-factor	0.1829
Rwork	0.180
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wt2
RMSD bond length	0.015
RMSD bond angle	2.926
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.180	49.180	2.800
High resolution limit [Å]	2.700	10.000	2.700
Rmerge	0.083	0.046	0.783
Rmeas	0.090	0.049	0.842
Total number of observations	265780
Number of reflections	20267	734	3868
<I/σ(I)>	14.18	34.17	2.28
Completeness [%]	100.0	99.2	100
Redundancy	7.086	6.77	7.329
CC(1/2)	0.998	0.997	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	17% (w/v) PEG 4000, 8.5% (v/v) 2-propanol, 15% (v/v) glycerol, 85mM HEPES-NaOH