7V8X
Crystal structure of PsEst3 complexed with Phenylmethylsulfonyl fluoride (PMSF)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
Synchrotron site | PAL/PLS |
Beamline | 7A (6B, 6C1) |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-04-15 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.97933 |
Spacegroup name | P 41 3 2 |
Unit cell lengths | 144.773, 144.773, 144.773 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.110 - 2.340 |
R-factor | 0.2277 |
Rwork | 0.225 |
R-free | 0.25760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7v8u |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.380 |
High resolution limit [Å] | 2.340 | 6.350 | 2.340 |
Rmerge | 0.075 | 0.045 | 0.524 |
Rmeas | 0.076 | 0.046 | 0.543 |
Rpim | 0.013 | 0.008 | 0.137 |
Total number of observations | 681426 | ||
Number of reflections | 22425 | 1254 | 1095 |
<I/σ(I)> | 13.4 | ||
Completeness [%] | 99.8 | 97.5 | 99.8 |
Redundancy | 30.4 | 33.9 | 14 |
CC(1/2) | 0.999 | 0.369 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 0.1 M bis-tris pH 6.5, 2.0 M ammonium sulfate |