5P5L
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 246
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 | 2015-07-17 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.895 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.275, 72.644, 52.748 |
Unit cell angles | 90.00, 109.07, 90.00 |
Refinement procedure
Resolution | 39.460 - 1.725 |
R-factor | 0.1568 |
Rwork | 0.154 |
R-free | 0.20610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.010 |
RMSD bond angle | 1.208 |
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] | 42.792 | 1.830 | |
High resolution limit [Å] | 1.720 | 5.140 | 1.720 |
Rmerge | 0.128 | 0.050 | 0.489 |
Rmeas | 0.148 | 0.058 | 0.563 |
Total number of observations | 140371 | ||
Number of reflections | 33846 | 1319 | 5310 |
<I/σ(I)> | 11.76 | 25.58 | 3 |
Completeness [%] | 99.1 | 98.7 | 96 |
Redundancy | 4.147 | ||
CC(1/2) | 0.992 | 0.995 | 0.807 |
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 246 with the SMILES code CC1=CC(C)=C(CNC(=O)C2=CC=CO2)C(=O)N1 |