6A5H
The structure of [4+2] and [6+4] cyclase in the biosynthetic pathway of unidentified natural product
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-05 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97930 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 88.550, 88.550, 92.260 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.943 - 1.618 |
| R-factor | 0.1755 |
| Rwork | 0.174 |
| R-free | 0.20060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6a5f |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.940 | 31.940 | 1.650 |
| High resolution limit [Å] | 1.620 | 8.860 | 1.620 |
| Rmerge | 0.141 | 0.110 | 0.310 |
| Rmeas | 0.152 | 0.118 | 0.333 |
| Rpim | 0.056 | 0.042 | 0.120 |
| Total number of observations | 335848 | 2497 | 17139 |
| Number of reflections | 47357 | 356 | 2297 |
| <I/σ(I)> | 9.2 | 12.7 | 5 |
| Completeness [%] | 99.9 | 98.2 | 100 |
| Redundancy | 7.1 | 7 | 7.5 |
| CC(1/2) | 0.989 | 0.972 | 0.930 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295.15 | 2 M ammonium sulfate, 100 mM MES, pH 6.5, 200mM NaCl for StmD and 101015DA crystallization |
