7LOF
T4 lysozyme mutant L99A in complex with 2-butylthiophene
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-24 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.95386 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 60.181, 60.181, 96.346 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 52.118 - 1.050 |
R-factor | 0.1976 |
Rwork | 0.198 |
R-free | 0.20060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4w57 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.793 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 96.350 | 96.350 | 1.070 |
High resolution limit [Å] | 1.050 | 5.750 | 1.050 |
Rmerge | 0.058 | 0.030 | 2.112 |
Rmeas | 0.060 | 0.031 | 2.206 |
Rpim | 0.014 | 0.007 | 0.611 |
Total number of observations | 1693515 | 12579 | 42043 |
Number of reflections | 91365 | 682 | 3469 |
<I/σ(I)> | 20.2 | 63.3 | 1.1 |
Completeness [%] | 96.7 | 99.9 | 74.8 |
Redundancy | 18.5 | 18.4 | 12.1 |
CC(1/2) | 1.000 | 1.000 | 0.382 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 294 | Isopropanol, PEG 4000, Tris-Cl pH 8.0, Beta-mercaptoethanol, 2-hyrdoxyethyl disulfide |