8W3A
Crystal structure of Shewanella benthica Group 1 truncated hemoglobin C51S C71S variant with trans heme D
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU PhotonJet-R |
Temperature [K] | 110 |
Detector technology | PIXEL |
Collection date | 2023-10-25 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.54184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 27.357, 104.809, 150.551 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.250 - 1.800 |
R-factor | 0.1999 |
Rwork | 0.198 |
R-free | 0.23590 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.659 |
Data reduction software | CrysalisPro (42.95a) |
Data scaling software | CrysalisPro (42.95a) |
Phasing software | PHASER (1.21_5207: 000) |
Refinement software | PHENIX (1.21_5207: 000) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.250 | 1.870 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.032 | 0.278 |
Number of reflections | 41341 | 4135 |
<I/σ(I)> | 54.01 | 3.97 |
Completeness [%] | 99.5 | 99.8 |
Redundancy | 6.8 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.1 M Bis-Tris pH 5.5, 25% PEG MME 2000, 10 mM KCN, 18 days in the dark, 43 days exposed to laboratory ambient light |