6RQN
X-ray crystal structure of protiated (H) small monoclinic unit cell CA IX SV.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-05-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.319, 65.131, 46.732 |
| Unit cell angles | 90.00, 115.08, 90.00 |
Refinement procedure
| Resolution | 34.171 - 1.777 |
| R-factor | 0.1716 |
| Rwork | 0.170 |
| R-free | 0.20520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5dvx |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.894 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.880 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.063 | 0.486 |
| Number of reflections | 22187 | 3463 |
| <I/σ(I)> | 10.5 | 2.2 |
| Completeness [%] | 95.1 | 92.9 |
| Redundancy | 2.8 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 30% (w/v) PEG 4000, 0.2 M sodium acetate, 0.1 M Tris-HCl pH 8.5 |
