7SEN
Crystal structure of Fab containing a fluorescent noncanonical amino acid with blocked excited state proton transfer
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-04-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.98 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 90.174, 59.811, 73.043 |
Unit cell angles | 90.00, 96.09, 90.00 |
Refinement procedure
Resolution | 72.630 - 2.090 |
R-factor | 0.189 |
Rwork | 0.185 |
R-free | 0.25330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6bjz |
RMSD bond length | 0.014 |
RMSD bond angle | 1.803 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.6.1) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 72.630 | 50.000 | 2.140 |
High resolution limit [Å] | 2.090 | 5.700 | 2.100 |
Rmerge | 0.133 | 0.057 | 0.411 |
Rmeas | 0.156 | 0.067 | 0.492 |
Rpim | 0.081 | 0.034 | 0.266 |
Number of reflections | 21470 | 1199 | 751 |
<I/σ(I)> | 4.2 | ||
Completeness [%] | 94.1 | 100 | 66.1 |
Redundancy | 3.5 | 3.7 | 2.7 |
CC(1/2) | 0.995 | 0.782 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 283 | 27-33% PEG 3350, 0.1 M Citric acid/Sodium citrate pH 3.0-4.0 |