6XTG
Ab 1116NS19.9 bound to CA19-9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.972 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 89.169, 60.197, 84.436 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.585 - 1.550 |
R-factor | 0.1747 |
Rwork | 0.174 |
R-free | 0.20130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u7w |
Data reduction software | xia2 |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.585 | 44.580 | 1.600 |
High resolution limit [Å] | 1.550 | 6.000 | 1.550 |
Rmerge | 0.053 | 0.029 | 1.437 |
Rmeas | 0.059 | 0.033 | 1.580 |
Rpim | 0.025 | 0.014 | 0.651 |
Total number of observations | 6294 | 35650 | |
Number of reflections | 64876 | 1262 | 6196 |
<I/σ(I)> | 13 | 38.8 | 1.1 |
Completeness [%] | 97.6 | 98.4 | 96.3 |
Redundancy | 5.5 | 5 | 5.8 |
CC(1/2) | 0.999 | 0.999 | 0.568 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | n-Octyl-b-D-glucoside, Na citrate tri di pH 5.5, PEG 3,350 |