7MHV

Crystal Structure of Cysteine desulfurase NifS from Legionella pneumophila Philadelphia 1 in complex with pyridoxal 5'-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-12
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	129.010, 51.170, 74.260
Unit cell angles	90.00, 110.41, 90.00

Refinement procedure

Resolution	47.120 - 1.750
R-factor	0.1592
Rwork	0.158
R-free	0.17920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lvm
RMSD bond length	0.008
RMSD bond angle	0.934
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.064	0.050	0.543
Rmeas	0.068	0.053	0.653
Number of reflections	45395	561	2885
<I/σ(I)>	18.87	49.73	2.12
Completeness [%]	98.4	99.3	85.2
Redundancy	7.491	9.989	2.835
CC(1/2)	0.999	0.999	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	287	Anatrace/Calibre MCSG1 screen, condition F7: 1M NaH2PO4 / K2HPO4 pH 5.6: LepnA.00081.a.B1.PS38430 at 22.0mg/ml: tray: 300662 f7: cryo: 25% EG in 2 steps + 2.5mM PLP: puck: kdy1-15