9I4U
DtpB in complex with photocaged nitric oxide, 1.24 s, 32.2 microjoule, SSX
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2023-02-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.670, 121.376, 198.163 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 76.873 - 2.400 |
| Rwork | 0.182 |
| R-free | 0.22250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yrj |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.983 |
| Data reduction software | DIALS |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.873 | 2.440 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Number of reflections | 82452 | 4038 |
| <I/σ(I)> | 12 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 34.1 | 25.3 |
| CC(1/2) | 0.968 | 0.585 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 291 | 6-10 mg/ml of protein in 50 mm sodium acetate, 150 mm NaCl pH 5 mixed with 150 mM MgCl2, 150 mm HEPES, 20 % PEG 4000, pH 7.5. |
