7KTY
Data clustering and dynamics of chymotrypsinogen average structure
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-10-16 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.9201 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 114.490, 114.490, 51.900 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.690 - 2.000 |
R-factor | 0.1918 |
Rwork | 0.191 |
R-free | 0.20190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ex3 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.858 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.120 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 23850 | 3552 |
<I/σ(I)> | 57.66 | |
Completeness [%] | 99.9 | 100 |
Redundancy | 738 | 251 |
CC(1/2) | 0.998 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 1.0 M-2.0 M ammonium sulfate, 0.1 M MES pH 6.5, and 10% or 15% dioxane | |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 1.0 M-2.0 M ammonium sulfate, 0.1 M MES pH 6.5, and 10% or 15% dioxane |