7RML

Neisseria meningitidis Methylenetetrahydrofolate reductase in complex with FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	140.444, 146.598, 86.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.450 - 2.700
R-factor	0.2366
Rwork	0.234
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ume
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.600	44.600	2.830
High resolution limit [Å]	2.700	8.960	2.700
Rmerge	0.076	0.029	0.941
Rmeas	0.079	0.030	0.978
Rpim	0.021	0.008	0.266
Total number of observations	339610	9217	44336
Number of reflections	25042	761	3312
<I/σ(I)>	20.9	70.2	3
Completeness [%]	100.0	99.2	100
Redundancy	13.6	12.1	13.4
CC(1/2)	1.000	0.999	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	10 - 20% PEG 3350