7D8E
Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-09
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL26B2 |
Synchrotron site | SPring-8 |
Beamline | BL26B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-22 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 86.181, 149.303, 94.539 |
Unit cell angles | 90.00, 97.64, 90.00 |
Refinement procedure
Resolution | 46.850 - 2.000 |
R-factor | 0.2109 |
Rwork | 0.209 |
R-free | 0.25190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ywy |
RMSD bond length | 0.019 |
RMSD bond angle | 1.237 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.21) |
Phasing software | PHASER (2.6.1) |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.850 | 46.850 | 2.040 |
High resolution limit [Å] | 2.000 | 10.200 | 2.000 |
Rmerge | 0.126 | 0.053 | 0.517 |
Total number of observations | 611144 | 4637 | 34502 |
Number of reflections | 79687 | 629 | 4516 |
<I/σ(I)> | 12.9 | 28.8 | 4.5 |
Completeness [%] | 100.0 | 99.1 | 100 |
Redundancy | 7.7 | 7.4 | 7.6 |
CC(1/2) | 0.997 | 0.997 | 0.925 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277.15 | 100 mM MES buffer pH 6.0-6.5, 46-67 mM NaOH, 100 mM ammonium sulfate |