5P7K
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 317
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-22 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.301, 73.028, 52.810 |
Unit cell angles | 90.00, 109.51, 90.00 |
Refinement procedure
Resolution | 20.738 - 1.099 |
R-factor | 0.1319 |
Rwork | 0.131 |
R-free | 0.14880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.006 |
RMSD bond angle | 1.193 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.699 | 1.170 | |
High resolution limit [Å] | 1.100 | 3.290 | 1.100 |
Rmerge | 0.074 | 0.023 | 0.658 |
Rmeas | 0.084 | 0.027 | 0.755 |
Total number of observations | 539593 | ||
Number of reflections | 128920 | 4976 | 20166 |
<I/σ(I)> | 14.67 | 56 | 2.51 |
Completeness [%] | 98.1 | 99.1 | 95.2 |
Redundancy | 4.185 | ||
CC(1/2) | 0.999 | 0.999 | 0.784 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 317 with the SMILES code O=S1(=O)[C@@H]2CCC[C@H]1C(CC1=CC=CC=C1)=C2 |