8C3W
Crystal structure of a computationally designed heme binding protein, dnHEM1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-09-30 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.752, 65.159, 70.204 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.660 - 1.600 |
R-factor | 0.1835 |
Rwork | 0.183 |
R-free | 0.20010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4yxx |
RMSD bond length | 0.011 |
RMSD bond angle | 1.141 |
Data reduction software | DIALS |
Data scaling software | DIALS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.660 | 1.657 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.056 | 1.036 |
Number of reflections | 31364 | 2878 |
<I/σ(I)> | 22.91 | 1.33 |
Completeness [%] | 98.0 | 92.02 |
Redundancy | 13.4 | 11.7 |
CC(1/2) | 1.000 | 0.820 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M HEPES pH 7.7, 70% (4S)-2-methyl-2,4-pentanediol |