5P2G
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 134
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 | 2014-02-15 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.243, 72.799, 52.450 |
Unit cell angles | 90.00, 109.14, 90.00 |
Refinement procedure
Resolution | 39.374 - 1.489 |
R-factor | 0.1325 |
Rwork | 0.131 |
R-free | 0.16150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.167 |
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] | 42.741 | 1.580 | |
High resolution limit [Å] | 1.490 | 4.450 | 1.490 |
Rmerge | 0.080 | 0.026 | 0.505 |
Rmeas | 0.092 | 0.030 | 0.579 |
Total number of observations | 220918 | ||
Number of reflections | 52370 | 2023 | 8362 |
<I/σ(I)> | 17.2 | 48.01 | 4.13 |
Completeness [%] | 99.6 | 99.1 | 98.7 |
Redundancy | 4.218 | ||
CC(1/2) | 0.998 | 0.999 | 0.827 |
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 134 with the SMILES code O=C(NC1=C(C=CS1)C#N)C1=CN=CC=N1 |