6KJP
Functional and structural insights into the unusual oxyanion hole-like geometry in macrolactin acyltransferase selective for dicarboxylic acyl donors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-04-03 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 119.640, 119.640, 51.780 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.780 - 2.060 |
R-factor | 0.2083 |
Rwork | 0.203 |
R-free | 0.25930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6kjh |
Data reduction software | iMOSFLM |
Data scaling software | Aimless (0.5.15) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 84.600 | 84.600 | 2.120 |
High resolution limit [Å] | 2.060 | 8.980 | 2.060 |
Rmerge | 0.192 | 0.099 | 1.550 |
Rmeas | 0.209 | 0.104 | 1.714 |
Rpim | 0.078 | 0.031 | 0.711 |
Total number of observations | 128937 | 3905 | 7158 |
Number of reflections | 20392 | 354 | 1391 |
<I/σ(I)> | 7.2 | 18.2 | 1.2 |
Completeness [%] | 86.1 | 99.2 | 78 |
Redundancy | 6.3 | 11 | 5.1 |
CC(1/2) | 0.978 | 0.991 | 0.287 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 1.8 M ammonium sulfate, 0.1 M Bis-Tris, pH 6.3 |