7AH0
Crystal structure of the de novo designed two-heme binding protein, 4D2
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2017-06-24 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9762, 1.741, 1.738, 1.698 |
| Spacegroup name | H 3 |
| Unit cell lengths | 81.250, 81.250, 59.060 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.240 - 1.910 |
| Rwork | 0.213 |
| R-free | 0.21900 |
| Structure solution method | MAD |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.901 |
| Data reduction software | xia2 (3ii) |
| Data scaling software | xia2 (3ii) |
| Phasing software | SHELXDE (2013/2) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.620 | 1.960 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Rmerge | 0.129 | 1.602 |
| Number of reflections | 11214 | 751 |
| <I/σ(I)> | 11.1 | 1.5 |
| Completeness [%] | 99.5 | 99.4 |
| Redundancy | 9.7 | 10.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | Buffer 0.1M bicine/Trizma Base pH 8.5 0.03M Sodium fluoride; 0.03M Sodium bromide; 0.03M Sodium iodide 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD |
