7COZ
Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-41
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 | 2017-12-15 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 1 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 86.229, 149.366, 95.377 |
Unit cell angles | 90.00, 97.34, 90.00 |
Refinement procedure
Resolution | 43.030 - 1.850 |
R-factor | 0.1975 |
Rwork | 0.196 |
R-free | 0.23620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ywy |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.21) |
Phasing software | PHASER (2.6.1) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.030 | 43.030 | 1.880 |
High resolution limit [Å] | 1.850 | 10.130 | 1.850 |
Rmerge | 0.147 | 0.077 | 0.768 |
Total number of observations | 773340 | 4524 | 37977 |
Number of reflections | 101712 | 641 | 5029 |
<I/σ(I)> | 9.6 | 21.5 | 2.7 |
Completeness [%] | 100.0 | 98.8 | 99.9 |
Redundancy | 7.6 | 7.1 | 7.6 |
CC(1/2) | 0.996 | 0.998 | 0.853 |
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 |