5P07
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 54
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) | 0.8912 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.211, 72.620, 52.661 |
Unit cell angles | 90.00, 109.77, 90.00 |
Refinement procedure
Resolution | 27.947 - 1.619 |
R-factor | 0.1803 |
Rwork | 0.178 |
R-free | 0.22830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.009 |
RMSD bond angle | 1.203 |
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] | 42.547 | 1.720 | |
High resolution limit [Å] | 1.620 | 4.830 | 1.620 |
Rmerge | 0.076 | 0.031 | 0.428 |
Rmeas | 0.088 | 0.036 | 0.499 |
Total number of observations | 164072 | ||
Number of reflections | 40417 | 1550 | 6365 |
<I/σ(I)> | 14.54 | 34.13 | 3.25 |
Completeness [%] | 99.0 | 97.2 | 97.3 |
Redundancy | 4.059 | ||
CC(1/2) | 0.997 | 0.998 | 0.760 |
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 54 with the SMILES code FC1=C(F)C=C(C=C1)C1=NNC2=NCCN2C1 |