7JXZ
Structure of HbA with compound (S)-4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-06-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1 |
Spacegroup name | P 1 |
Unit cell lengths | 53.740, 56.310, 59.050 |
Unit cell angles | 96.20, 108.05, 117.60 |
Refinement procedure
Resolution | 26.010 - 2.230 |
R-factor | 0.21 |
Rwork | 0.208 |
R-free | 0.24700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3whm |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.510 | 2.740 |
High resolution limit [Å] | 2.230 | 2.230 |
Number of reflections | 25839 | 11547 |
<I/σ(I)> | 6.3 | |
Completeness [%] | 95.7 | |
Redundancy | 1.7 | |
CC(1/2) | 0.978 | 0.897 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 0.1 M Tris-HCl, pH 8.0, 0.2 M lithium sulfate, 30-32% PEG3350 |