6XE7
Carbonmonoxy hemoglobin in complex with the antisickling agent methyl 2-((2-formyl-3-hydroxyphenoxy)methyl)nicotinate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 93 |
Detector technology | PIXEL |
Collection date | 2017-06-15 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5419 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.637, 82.764, 104.769 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.290 - 2.000 |
R-factor | 0.2021 |
Rwork | 0.199 |
R-free | 0.25140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1bbb |
RMSD bond length | 0.004 |
RMSD bond angle | 0.798 |
Data reduction software | d*TREK |
Data scaling software | CrystalClear (2.0) |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.292 | 29.290 | 2.070 |
High resolution limit [Å] | 2.000 | 4.300 | 2.000 |
Rmerge | 0.079 | 0.038 | 0.428 |
Rmeas | 0.090 | 0.043 | 0.497 |
Total number of observations | 16820 | 15923 | |
Number of reflections | 37109 | 3772 | 3683 |
<I/σ(I)> | 8.5 | 22.2 | 2.3 |
Completeness [%] | 98.9 | 95.2 | 99.7 |
Redundancy | 4.04 | 4.15 | 3.81 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 7.4 | 298 | 25% PEG 6000, 10 mM HEPES |