7TH5

Thermus thermophilus methylenetetrahydrofolate reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	60.496, 91.288, 130.261
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.070 - 2.090
R-factor	0.1838
Rwork	0.182
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3apy
RMSD bond length	0.009
RMSD bond angle	1.618
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.070	2.150
High resolution limit [Å]	2.090	2.090
Rmerge	0.118	0.621
Rmeas	0.138	0.621
Rpim	0.069	0.316
Number of reflections	42742	2924
<I/σ(I)>	7.6
Completeness [%]	98.7	88.4
Redundancy	3.9	3.5
CC(1/2)	0.993	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	297	0.1M Tris-HCl pH 8.5, 3M NaCl