5P1C
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 95
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 | 2012-11-16 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.249, 73.626, 52.556 |
Unit cell angles | 90.00, 109.23, 90.00 |
Refinement procedure
Resolution | 42.725 - 1.347 |
R-factor | 0.1347 |
Rwork | 0.133 |
R-free | 0.15870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.007 |
RMSD bond angle | 1.174 |
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] | 42.725 | 1.430 | |
High resolution limit [Å] | 1.350 | 4.020 | 1.350 |
Rmerge | 0.070 | 0.031 | 0.624 |
Rmeas | 0.080 | 0.035 | 0.716 |
Total number of observations | 296068 | ||
Number of reflections | 70947 | 2753 | 11028 |
<I/σ(I)> | 12.75 | 37.38 | 2.02 |
Completeness [%] | 98.6 | 99.3 | 95 |
Redundancy | 4.173 | ||
CC(1/2) | 0.999 | 0.998 | 0.740 |
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 95 with the SMILES code O\N=C\C1=CC=C(F)C=C1 |