6KJJ
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] | 77 |
Detector technology | CCD |
Collection date | 2017-06-02 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 117.988, 117.988, 52.370 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.165 - 2.492 |
R-factor | 0.2078 |
Rwork | 0.203 |
R-free | 0.25270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6kjh |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 117.990 | 117.990 | 2.560 |
High resolution limit [Å] | 2.490 | 11.150 | 2.490 |
Rmerge | 0.098 | 0.054 | 0.343 |
Rmeas | 0.102 | 0.057 | 0.356 |
Rpim | 0.028 | 0.017 | 0.093 |
Total number of observations | 184221 | 1826 | 13690 |
Number of reflections | 13437 | 190 | 946 |
<I/σ(I)> | 22.5 | 32.2 | 9.1 |
Completeness [%] | 99.9 | 97.1 | 100 |
Redundancy | 13.7 | 9.6 | 14.5 |
CC(1/2) | 0.998 | 0.998 | 0.982 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.3, 25 % PEG3350 |