7LOC
T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene
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 | 60.266, 60.266, 96.411 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 52.192 - 1.160 |
R-factor | 0.1981 |
Rwork | 0.198 |
R-free | 0.20790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4w57 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.765 |
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] | 52.192 | 52.190 | 1.180 |
High resolution limit [Å] | 1.160 | 6.360 | 1.160 |
Rmerge | 0.070 | 0.021 | 1.976 |
Rmeas | 0.072 | 0.022 | 2.034 |
Rpim | 0.016 | 0.005 | 0.472 |
Total number of observations | 9184 | 57077 | |
Number of reflections | 70492 | 519 | 3236 |
<I/σ(I)> | 24.2 | 112.8 | 1.7 |
Completeness [%] | 99.7 | 100 | 94 |
Redundancy | 19.3 | 17.7 | 17.6 |
CC(1/2) | 1.000 | 1.000 | 0.671 |
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 |