9CBQ

Methionine synthase from Thermus thermophilus HB8, Folate demethylation state (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	2016-08-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 61 2 2
Unit cell lengths	95.164, 95.164, 274.337
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.770 - 2.870
R-factor	0.21307
Rwork	0.210
R-free	0.27259
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	2.483
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]	52.773	3.030
High resolution limit [Å]	2.870	2.870
Rmerge	0.121	2.272
Rmeas	0.126	2.356
Rpim	0.034	0.620
Total number of observations		35228
Number of reflections	17680	2476
<I/σ(I)>	11.7	0.7
Completeness [%]	99.8
Redundancy	13.4	14.2
CC(1/2)	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293.15	1.26 M Ammonium Sulfate, 0.1M CHES-Na (pH 9.5), and 0.2 M NaCl