5P7B
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 308
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 | 45.307, 72.894, 52.891 |
Unit cell angles | 90.00, 109.61, 90.00 |
Refinement procedure
Resolution | 28.087 - 1.407 |
R-factor | 0.1734 |
Rwork | 0.172 |
R-free | 0.20500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.183 |
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] | 42.678 | 1.490 | |
High resolution limit [Å] | 1.410 | 4.200 | 1.410 |
Rmerge | 0.082 | 0.034 | 0.465 |
Rmeas | 0.094 | 0.039 | 0.531 |
Total number of observations | 254236 | ||
Number of reflections | 61147 | 2387 | 9588 |
<I/σ(I)> | 13.16 | 32.57 | 3.19 |
Completeness [%] | 97.3 | 98.1 | 94.8 |
Redundancy | 4.157 | ||
CC(1/2) | 0.997 | 0.997 | 0.840 |
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 308 with the SMILES code COC1=CC2=C(C=C1OC)C(=O)CCS2 |