5P4Q
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 215
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 | 2013-04-18 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8944 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.379, 73.560, 53.131 |
Unit cell angles | 90.00, 109.83, 90.00 |
Refinement procedure
Resolution | 29.623 - 1.587 |
R-factor | 0.1423 |
Rwork | 0.141 |
R-free | 0.17360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y5l |
RMSD bond length | 0.008 |
RMSD bond angle | 1.142 |
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] | 42.687 | 1.680 | |
High resolution limit [Å] | 1.590 | 4.740 | 1.590 |
Rmerge | 0.079 | 0.024 | 0.497 |
Rmeas | 0.092 | 0.028 | 0.580 |
Total number of observations | 166486 | ||
Number of reflections | 44182 | 1710 | 6976 |
<I/σ(I)> | 15.76 | 45.12 | 3.31 |
Completeness [%] | 99.3 | 98.7 | 97 |
Redundancy | 3.768 | ||
CC(1/2) | 0.998 | 0.999 | 0.822 |
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 215 with the SMILES code CCC1=CC=C(C)N=C1NC(=O)C1=C(C)N=NS1 |