9NFD
cis-CaaD E114N mutant with acetylenecarboxylic acid substrate and hydration product malonic semialdehyde
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 | 2021-07-29 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 1.13 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 60.405, 100.972, 148.185 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.310 - 2.300 |
| R-factor | 0.2112 |
| Rwork | 0.204 |
| R-free | 0.27580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.924 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rpim | 0.090 | 0.338 |
| Number of reflections | 17606 | 1024 |
| <I/σ(I)> | 9.67 | |
| Completeness [%] | 85.5 | |
| Redundancy | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 0.05 M citric acid, 0.05 M BIS-TRIS propane) pH 6 17% w/v PEG 3,355 |
