7XCL

Crystal structure of trimethylamine methyltransferase MttB from Methanosarcina barkeri at 2.5 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99984
Spacegroup name	P 32 2 1
Unit cell lengths	175.492, 175.492, 300.996
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.500
Rwork	0.174
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qne
RMSD bond length	0.007
RMSD bond angle	1.256
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.540
High resolution limit [Å]	2.500	6.700	2.500
Rmerge	0.091	0.038	0.886
Rmeas	0.100	0.041	0.982
Rpim	0.040	0.015	0.409
Total number of observations	932353
Number of reflections	172408	9518	8376
<I/σ(I)>	7
Completeness [%]	93.8	98.9	92.1
Redundancy	5.4	6.7	5
CC(1/2)		0.998	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		283	1 ul protein (8 mg/mL MttB in 20 mM potassium phosphate buffer pH 7.4, 500 mM NaCl, 240 mM imidazole, 20% glycerol), 1 ul reservoir (4% MPD, 0.1 M citric acid pH 4.5) solutions