8AMP

Crystal structure of M.tuberculosis ferredoxin Fdx

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	H 3 2
Unit cell lengths	46.959, 46.959, 162.674
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.760 - 2.000
R-factor	0.2543
Rwork	0.250
R-free	0.29100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vjw
RMSD bond length	0.122
RMSD bond angle	4.414
Data reduction software	XDS (20170615)
Data scaling software	STARANISO (3.344 27-Apr-2022)
Phasing software	MoRDa (1.4.09; 10.02.2022)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.760	28.760	2.050
High resolution limit [Å]	2.000	8.950	2.000
Rmeas	0.097	0.051	2.801
Number of reflections	4958	73	346
<I/σ(I)>	10.95	36.57	0.93
Completeness [%]	99.9	96.1	100
Redundancy	9.5	7.4	9.9
CC(1/2)	0.998	0.994	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M MgCl2, 0.1 M Tris, 25% (w/v) PEG 3350