8EAC

Thermus thermophilus methylenetetrahydrofolate reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.1271
Spacegroup name	P 21 21 21
Unit cell lengths	44.284, 89.055, 161.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.734 - 1.900
Rwork	0.206
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3apt
RMSD bond length	0.010
RMSD bond angle	1.594
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.060	1.940
High resolution limit [Å]	1.900	1.900
Number of reflections	49988	2948
<I/σ(I)>	12.7
Completeness [%]	97.7
Redundancy	6.5
CC(1/2)	0.996	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	297	0.1M Hepes pH7.8, 1M LiCl, 20% PEG6k