6KJQ
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 | 2017-04-05 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 116.240, 116.240, 50.250 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.873 - 2.350 |
R-factor | 0.1874 |
Rwork | 0.182 |
R-free | 0.24000 |
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] | 46.120 | 46.120 | 2.430 |
High resolution limit [Å] | 2.350 | 9.100 | 2.350 |
Rmerge | 0.128 | 0.076 | 0.519 |
Rmeas | 0.135 | 0.080 | 0.550 |
Rpim | 0.041 | 0.024 | 0.178 |
Total number of observations | 148709 | 3436 | 12874 |
Number of reflections | 14362 | 316 | 1332 |
<I/σ(I)> | 11.8 | 22.5 | 4.5 |
Completeness [%] | 96.6 | 99.5 | 93.9 |
Redundancy | 10.4 | 10.9 | 9.7 |
CC(1/2) | 0.995 | 0.996 | 0.796 |
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 |