8FCH

Apo Structure of (N1G37) Methyltransferase from Mycobacterium avium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 43 21 2
Unit cell lengths	71.200, 71.200, 240.405
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.270 - 1.956
R-factor	0.2358
Rwork	0.234
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zhi
RMSD bond length	0.008
RMSD bond angle	0.840
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	Aimless (0.7.7)
Phasing software	EPMR
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.269	68.269	2.182
High resolution limit [Å]	1.956	6.456	1.956
Rmerge	0.092	0.062	0.625
Rmeas	0.112	0.076	0.768
Rpim	0.063	0.042	0.440
Total number of observations	82054	3978	3546
Number of reflections	27639	1382	1382
<I/σ(I)>	6.56	13.13	1.7
Completeness [%]	92.5	94.4	75
Completeness (spherical) [%]	60.2	94.4	11.0
Completeness (ellipsoidal) [%]	92.5	94.4	75.0
Redundancy	2.97	2.88	2.57
CC(1/2)	0.991	0.990	0.674
Anomalous completeness (spherical)	50.6	96.6	7.1
Anomalous completeness	80.5	96.6	55.1
Anomalous redundancy	1.7	1.8	1.5
CC(ano)	-0.057	-0.010	-0.111
|DANO|/σ(DANO)	0.8	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.474 Å	1.000, 1.000, 1.000
2.474 Å	0.000, 0.000, 0.000
1.904 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.2 M sodium sulfate, 0.1M bis-tris propane, pH 8.5, 20% PEG 3350