7WMY

Crystal structure of methylenetetrahydrofolate reductase MSMEG_6649 from Mycobacterium smegmatis with 5-methyltetrahydrofolate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 31 2 1
Unit cell lengths	85.830, 85.830, 104.593
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.165 - 2.266
R-factor	0.212
Rwork	0.211
R-free	0.23850
Structure solution method	SAD
Data reduction software	HKL-3000
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.590	60.590	2.390
High resolution limit [Å]	2.266	7.170	2.270
Rmerge	0.122	0.032	1.332
Rmeas	0.128	0.034	1.385
Rpim	0.036	0.010	0.379
Total number of observations		8612	40606
Number of reflections	21092	751	3057
<I/σ(I)>	17.9	55.8	2.5
Completeness [%]	99.3	99.9	100
Redundancy	12.6	11.5	13.3
CC(1/2)	0.999	0.999	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	Sodium cacodylate, calcium acetate, glycerol, PEG 8000