5OZI
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 29
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-04 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.348, 73.350, 52.909 |
Unit cell angles | 90.00, 109.88, 90.00 |
Refinement procedure
Resolution | 42.644 - 1.500 |
R-factor | 0.1439 |
Rwork | 0.142 |
R-free | 0.17920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.145 |
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] | 42.645 | 1.590 | |
High resolution limit [Å] | 1.500 | 4.480 | 1.500 |
Rmerge | 0.074 | 0.027 | 0.499 |
Rmeas | 0.085 | 0.031 | 0.574 |
Total number of observations | 212088 | ||
Number of reflections | 51063 | 2009 | 7414 |
<I/σ(I)> | 14.53 | 42.27 | 2.71 |
Completeness [%] | 97.8 | 98.9 | 88.1 |
Redundancy | 4.153 | ||
CC(1/2) | 0.998 | 0.998 | 0.818 |
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 29 with the SMILES code C[C@H]1CN(C[C@H](O)COC2CCCC2)C[C@@H](C)O1 |