7UF6
Crystal structure of liganded Hb with the 5-HMF analog, MMA509
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-02 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5406 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.758, 83.652, 105.235 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.298 - 2.000 |
R-factor | 0.1707 |
Rwork | 0.167 |
R-free | 0.23930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ic0 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.891 |
Data reduction software | CrysalisPro (41.64.69a) |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.300 | 28.300 | 2.050 |
High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
Rmerge | 0.067 | 0.018 | 0.420 |
Rmeas | 0.072 | 0.019 | 0.455 |
Rpim | 0.026 | 0.007 | 0.171 |
Total number of observations | 284459 | 3184 | 19276 |
Number of reflections | 38189 | 475 | 2780 |
<I/σ(I)> | 24.8 | 99.2 | 5 |
Completeness [%] | 100.0 | 96.2 | 99.9 |
Redundancy | 7.4 | 6.7 | 6.9 |
CC(1/2) | 0.999 | 1.000 | 0.932 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 293 | 30 mg/dL of CO-ligated Hb crystallized using 10-20% PEG 6000, 100 mM Hepes, pH 7.4 |