5P23
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 121
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 | 2013-01-23 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8946 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.504, 73.092, 53.061 |
Unit cell angles | 90.00, 109.41, 90.00 |
Refinement procedure
Resolution | 42.917 - 1.713 |
R-factor | 0.1514 |
Rwork | 0.149 |
R-free | 0.19970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.125 |
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] | 42.918 | 1.820 | |
High resolution limit [Å] | 1.710 | 5.110 | 1.710 |
Rmerge | 0.053 | 0.022 | 0.376 |
Rmeas | 0.061 | 0.025 | 0.445 |
Total number of observations | 139054 | ||
Number of reflections | 34222 | 1380 | 4766 |
<I/σ(I)> | 22.75 | 55.81 | 5.26 |
Completeness [%] | 96.9 | 99.6 | 83.7 |
Redundancy | 4.063 | ||
CC(1/2) | 0.999 | 0.999 | 0.920 |
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 121 with the SMILES code CC1(C)N[C@@H](CS1)C(O)=O |