44YL
crystal structure of CyaI in complex with the substrate marinacarbolines E
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 | 2019-10-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.571, 98.537, 84.866 |
| Unit cell angles | 90.00, 93.99, 90.00 |
Refinement procedure
| Resolution | 42.330 - 1.500 |
| R-factor | 0.1669 |
| Rwork | 0.165 |
| R-free | 0.19510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.989 |
| Data reduction software | HKL-3000 |
| Data scaling software | Aimless (CCP4Interface 7.0.073) |
| Phasing software | MOLREP (CCP4Interface 7.0.073) |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.460 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.049 | |
| Rmeas | 0.069 | |
| Rpim | 0.049 | |
| Total number of observations | 118206 | |
| Number of reflections | 117840 | 5733 |
| <I/σ(I)> | 14.2 | 3.7 |
| Completeness [%] | 98.8 | |
| Redundancy | 1 | 1 |
| CC(1/2) | 0.982 | 0.849 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.1 M MES monohydrate, pH 6.0, 40 % 2-methyl-2,4-pentanediol |
