5WT4

L-Cysteine-PLP intermediate of NifS from Helicobacter pylori

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	103.170, 103.170, 133.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.123 - 2.920
R-factor	0.269
Rwork	0.268
R-free	0.29220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ecx
RMSD bond length	0.010
RMSD bond angle	1.550
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]	50.000	3.024
High resolution limit [Å]	2.920	2.920
Rmerge	0.108	0.924
Number of reflections	16036
<I/σ(I)>	26.52	3.59
Completeness [%]	97.8	99.8
Redundancy	13.3	14.5
CC(1/2)	0.997	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	HEPES/NaOH, PEG4000, glycerol, isopropanol