7UVB
CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT021601
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 | 2019-03-10 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.11 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.334, 58.881, 173.915 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.634 - 2.050 |
R-factor | 0.2186 |
Rwork | 0.215 |
R-free | 0.27740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5e83 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.634 | 39.634 | 2.160 |
High resolution limit [Å] | 2.050 | 6.480 | 2.050 |
Rmerge | 0.027 | 1.376 | |
Rmeas | 0.087 | 0.029 | 1.443 |
Rpim | 0.026 | 0.009 | 0.428 |
Total number of observations | 402048 | 12541 | 58755 |
Number of reflections | 37176 | 1326 | 5325 |
<I/σ(I)> | 15.5 | 58.9 | 1.7 |
Completeness [%] | 99.8 | 99.5 | 99.5 |
Redundancy | 10.8 | 9.5 | 11 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 296 | 100 mM Hepes pH 7.4, 20 mM NaCl, 28-33% PEG 3350 |