9CBP

Methionine synthase from Thermus thermophilus HB8, Homocysteine, Folate, and Cobalamin Domains, Pre-Catalytic State (Pre-Hcy-on)

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	CCD
Collection date	2022-11-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.12713
Spacegroup name	P 21 21 21
Unit cell lengths	69.949, 83.820, 163.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.990 - 2.450
R-factor	0.16552
Rwork	0.162
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.310
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.820	2.540
High resolution limit [Å]	2.440	2.440
Rmerge	0.120	0.617
Rmeas	0.130	0.679
Rpim	0.050	0.276
Total number of observations	228743	21780
Number of reflections	35755	3794
<I/σ(I)>	9.4	2.5
Completeness [%]	98.2
Redundancy	6.4	5.7
CC(1/2)	0.996	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	30% PEG 3350, 0.1 M Bis-Tris (pH 6.5), and 0.2 M NaCl