6A5F
The structure of [4+2] and [6+4] cyclase in the biosynthetic pathway of nargenicin
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 | 2018-01-22 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 116.990, 116.990, 63.220 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 23.078 - 2.050 |
| R-factor | 0.1608 |
| Rwork | 0.159 |
| R-free | 0.18430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 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] | 23.080 | 23.080 | 2.110 |
| High resolution limit [Å] | 2.050 | 8.940 | 2.050 |
| Rmerge | 0.164 | 0.087 | 0.975 |
| Rmeas | 0.177 | 0.093 | 1.082 |
| Rpim | 0.066 | 0.031 | 0.455 |
| Total number of observations | 199240 | 3226 | 12384 |
| Number of reflections | 31359 | 400 | 2405 |
| <I/σ(I)> | 6.6 | 14 | 1.6 |
| Completeness [%] | 99.5 | 94 | 99.2 |
| Redundancy | 6.4 | 8.1 | 5.1 |
| CC(1/2) | 0.991 | 0.995 | 0.526 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 295.15 | 100 mM sodium citrate, pH 4.2, 40% v/v ethanol, 5% w/v PEG 1000 |
