7XBE
co-crystal structure of CcpE-RD with citrate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-03-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9735 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.935, 38.799, 54.504 |
| Unit cell angles | 90.00, 118.01, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.650 |
| R-factor | 0.1904 |
| Rwork | 0.189 |
| R-free | 0.22340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5zzo |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.343 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.680 |
| High resolution limit [Å] | 1.650 | 4.480 | 1.650 |
| Rmerge | 0.095 | 0.080 | 0.498 |
| Rmeas | 0.115 | 0.096 | 0.600 |
| Rpim | 0.064 | 0.053 | 0.331 |
| Total number of observations | 73578 | ||
| Number of reflections | 22631 | 1184 | 1077 |
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 98.4 | 97.8 | 97.1 |
| Redundancy | 3.3 | 3.1 | 3.1 |
| CC(1/2) | 0.986 | 0.812 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.1 M Sodium acetate, pH 4.6, 25 % (w/v) PEG 3000 |
