5U3I
CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-10-19 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.11 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.385, 59.040, 172.637 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.805 - 1.950 |
R-factor | 0.2084 |
Rwork | 0.206 |
R-free | 0.25280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5e83 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.971 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.060 | 1.700 |
Rpim | 0.018 | 0.503 |
Number of reflections | 43683 | |
<I/σ(I)> | 17.2 | 1.7 |
Completeness [%] | 100.0 | 100 |
Redundancy | 12.8 | 13.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 296 | 100 mM Hepes pH 7.4 20 mM NaCl 30 % PEG 3350 |