8J4L
X-ray crystal structure of F46C myoglobin with a covalently linked triazole group
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-12-16 |
Detector | DECTRIS EIGER2 S 9M |
Wavelength(s) | 0.9791 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.928, 50.130, 76.208 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.230 - 1.450 |
R-factor | 0.1592 |
Rwork | 0.157 |
R-free | 0.20070 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.020 |
RMSD bond angle | 3.082 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | PHENIX (1.18.1_3865) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.500 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.091 | 0.344 |
Rpim | 0.031 | 0.153 |
Number of reflections | 27514 | 2442 |
<I/σ(I)> | 14.48 | 3.76 |
Completeness [%] | 98.8 | 89.35 |
Redundancy | 8.9 | |
CC(1/2) | 0.998 | 0.920 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG8000 |