5P2E
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 132
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-23 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.338, 73.127, 52.787 |
Unit cell angles | 90.00, 109.28, 90.00 |
Refinement procedure
Resolution | 29.478 - 1.527 |
R-factor | 0.1461 |
Rwork | 0.144 |
R-free | 0.18250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.157 |
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] | 42.795 | 1.620 | |
High resolution limit [Å] | 1.530 | 4.560 | 1.530 |
Rmerge | 0.078 | 0.019 | 0.657 |
Rmeas | 0.089 | 0.022 | 0.757 |
Total number of observations | 202076 | ||
Number of reflections | 48906 | 1902 | 7739 |
<I/σ(I)> | 15.59 | 56.8 | 2.22 |
Completeness [%] | 99.0 | 99.4 | 97 |
Redundancy | 4.131 | ||
CC(1/2) | 0.998 | 0.999 | 0.784 |
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 132 with the SMILES code O=S1(=O)CC[C@@H](C1)NCC1=CN=CC=C1 |