8SSD

Methionine synthase, C-terminal fragment, Cobalamin and Reactivation Domains from Thermus thermophilus HB8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 31 2 1
Unit cell lengths	96.177, 96.177, 356.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.850 - 2.400
Rwork	0.265
R-free	0.30100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bul
RMSD bond length	0.008
RMSD bond angle	1.712
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.550	2.450
High resolution limit [Å]	2.400	2.400
Rmerge	0.177	0.903
Rmeas	0.187	0.954
Rpim	0.061	0.306
Total number of observations	711608	42258
Number of reflections	76051	4396
<I/σ(I)>	8.1	2.5
Completeness [%]	100.0
Redundancy	9.4	9.6
CC(1/2)	0.991	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277.15	0.1 M Sodium Acetate, pH 4.6, 2 M Sodium Formate