6TW4
HumRadA22F in complex with compound 6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-02-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.968600 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.390, 60.150, 88.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.210 - 1.730 |
R-factor | 0.1801 |
Rwork | 0.178 |
R-free | 0.21020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5j4l |
RMSD bond length | 0.010 |
RMSD bond angle | 1.090 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.0) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.390 | 40.390 | 1.770 |
High resolution limit [Å] | 1.730 | 7.740 | 1.730 |
Rmerge | 0.040 | 1.255 | |
Rmeas | 0.101 | 0.052 | 1.433 |
Rpim | 0.035 | 0.021 | 0.502 |
Total number of observations | 182953 | ||
Number of reflections | 23054 | 485 | 3136 |
<I/σ(I)> | 15.2 | 12.7 | 0.6 |
Completeness [%] | 99.6 | 98.4 | 98.6 |
Redundancy | 7.9 | 5.6 | 7.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 298 | 20% PEG8000, 0.08 M Na Cacodylate pH 6.5, 0.16M Ca acetate, 18% glycerol |