9NFF
Native cis-CaaD with acetylenecarboxylic acid substrate
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-13 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 1.13 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 60.027, 100.296, 142.954 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.320 - 2.000 |
| R-factor | 0.1999 |
| Rwork | 0.195 |
| R-free | 0.26240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.051 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rpim | 0.048 | 0.400 |
| Number of reflections | 29776 | 1474 |
| <I/σ(I)> | 16.76 | |
| Completeness [%] | 100.0 | |
| Redundancy | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 0.2 M ammonium tartrate dibasic, 20% w/v PEG 3,353 |
