9CBO

Methionine synthase from Thermus thermophilus HB8, Folate and Cobalamin Domains, Pre-Catalytic Conformation (Pre-Fol-on)

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	CCD
Collection date	2015-12-13
Detector	MAR CCD 300 mm
Wavelength(s)	1.0332
Spacegroup name	P 41 21 2
Unit cell lengths	187.769, 187.769, 325.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	163.180 - 3.340
R-factor	0.17532
Rwork	0.173
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.633
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	325.550	3.400
High resolution limit [Å]	3.340	3.340
Rmerge	0.240	2.194
Rmeas	0.256	2.333
Rpim	0.087	0.787
Total number of observations	702906	36503
Number of reflections	85017	4350
<I/σ(I)>	6.7	1.2
Completeness [%]	99.9
Redundancy	8.3	8.4
CC(1/2)	0.986	0.428

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277.15	25% PEG 3350, 0.1 M Tris (pH 8.5), and 0.2 M ammonium acetate