5P7A
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 307
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 | 45.429, 73.134, 53.026 |
Unit cell angles | 90.00, 109.68, 90.00 |
Refinement procedure
Resolution | 39.768 - 1.248 |
R-factor | 0.1311 |
Rwork | 0.130 |
R-free | 0.15120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.185 |
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] | 42.776 | 1.320 | |
High resolution limit [Å] | 1.250 | 3.730 | 1.250 |
Rmerge | 0.084 | 0.032 | 0.679 |
Rmeas | 0.096 | 0.036 | 0.781 |
Total number of observations | 374168 | ||
Number of reflections | 90194 | 3467 | 14306 |
<I/σ(I)> | 13.06 | 38.46 | 2.35 |
Completeness [%] | 99.4 | 99.4 | 97.7 |
Redundancy | 4.148 | ||
CC(1/2) | 0.998 | 0.998 | 0.761 |
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 307 with the SMILES code CC1=CC(=C2C(=O)NNC2=N1)C1=CC=CC=C1 |