6FTP
Crystal form 1 of Alpha1-antichymotrypsin variant DBS-II-allo: an allosterically modulated drug-binding serpin for doxorubicin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-05-12 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 84.240, 84.240, 97.443 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.120 - 1.800 |
R-factor | 0.1965 |
Rwork | 0.195 |
R-free | 0.22100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5om8 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.939 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.120 | 1.910 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmeas | 0.061 | 0.878 |
Number of reflections | 37572 | 5991 |
<I/σ(I)> | 25.31 | 2.76 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 9.9 | 10.1 |
CC(1/2) | 1.000 | 0.854 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M sodium thiocyanate, 20 % w/v PEG 3350 |