5P24
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 122
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 | 45.277, 72.989, 52.560 |
Unit cell angles | 90.00, 109.18, 90.00 |
Refinement procedure
Resolution | 29.404 - 1.709 |
R-factor | 0.1439 |
Rwork | 0.141 |
R-free | 0.19480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.136 |
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] | 42.764 | 1.810 | |
High resolution limit [Å] | 1.710 | 5.090 | 1.710 |
Rmerge | 0.064 | 0.026 | 0.344 |
Rmeas | 0.073 | 0.030 | 0.402 |
Total number of observations | 140410 | ||
Number of reflections | 34311 | 1361 | 4993 |
<I/σ(I)> | 28.37 | 54.51 | 8.34 |
Completeness [%] | 97.7 | 99.1 | 87.7 |
Redundancy | 4.092 | ||
CC(1/2) | 0.998 | 0.999 | 0.903 |
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 122 with the SMILES code CNC1=NC(CC(C)=O)=NS1 |