7L9U
Crystal Structure of S-adenosylmethionine-dependent methyltransferase UmaA from Mycobacterium tuberculosis in complex with a 12-mer PEG
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-12-10 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 103.020, 103.020, 49.760 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.460 - 1.550 |
R-factor | 0.158 |
Rwork | 0.157 |
R-free | 0.17530 |
Structure solution method | SAD |
RMSD bond length | 0.009 |
RMSD bond angle | 0.978 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19rc4 4035) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.590 |
High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
Rmerge | 0.034 | 0.027 | 0.606 |
Rmeas | 0.037 | 0.030 | 0.653 |
Number of reflections | 44265 | 525 | 3260 |
<I/σ(I)> | 27.33 | 62.03 | 2.98 |
Completeness [%] | 99.8 | 93.8 | 100 |
Redundancy | 7.337 | 6.476 | 7.097 |
CC(1/2) | 1.000 | 0.998 | 0.853 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 287 | Microlytics MCSG1 screen, condition C9: 32% (w/V) PEG 4000, 800mM lithium chloride, 100mM Tris Base/ HCl pH 8.50: MytuD.00149.b.B1.PW38903, tray 318922c9, cryo: 15% EG, puck ynm8-4. For phasing, a crystal from the same screen and well set up with 5mM AMPPNP/MgCl2 was incubated for 20sec in a solution of 10% saturated NaI in EG + 90% reservoir, followed by a 20sec soak in 20% of saturated NaI in EG + 80% reservoir: tray 318925c9, cryo: 20% EG + NaI: puck zxc1-11. Anomalous data were collected at the home source at CuKalpha radiation. |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 287 | Microlytics MCSG1 screen, condition C9: 32% (w/V) PEG 4000, 800mM lithium chloride, 100mM Tris Base/ HCl pH 8.50: MytuD.00149.b.B1.PW38903, tray 318922c9, cryo: 15% EG, puck ynm8-4. For phasing, a crystal from the same screen and well set up with 5mM AMPPNP/MgCl2 was incubated for 20sec in a solution of 10% saturated NaI in EG + 90% reservoir, followed by a 20sec soak in 20% of saturated NaI in EG + 80% reservoir: tray 318925c9, cryo: 20% EG + NaI: puck zxc1-11. Anomalous data were collected at the home source at CuKalpha radiation. |