7UCL
SxtA Methyltransferase variant F458H in complex with Mn2+ and malonate
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 | PIXEL |
Collection date | 2020-08-06 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.640, 83.794, 117.821 |
Unit cell angles | 90.00, 103.09, 90.00 |
Refinement procedure
Resolution | 47.340 - 2.090 |
R-factor | 0.2069 |
Rwork | 0.206 |
R-free | 0.23920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7uci |
RMSD bond length | 0.009 |
RMSD bond angle | 1.023 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.340 | 2.160 |
High resolution limit [Å] | 2.090 | 2.090 |
Rmerge | 0.105 | 1.355 |
Rmeas | 0.114 | |
Rpim | 0.043 | |
Number of reflections | 86845 | 54134 |
<I/σ(I)> | 10.9 | 1.4 |
Completeness [%] | 98.3 | 92.74 |
Redundancy | 6.9 | 6.6 |
CC(1/2) | 0.997 | 0.756 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 12-14 mg/mL SxtA methyltransferase F458H in (5mM S-adenosyl-L-methionine (SAM), 2mM sodium malonate, 5mM (R)-pantetheine, 5mM MnCl2) Well solution: 18% PEG 33550, 0.16M LiSO4, 0.1M Tris pH7 |