5TY8
Identification of a New Zinc Binding Chemotype by Fragment Screening
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-09-27 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.953700 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.522, 41.427, 72.138 |
Unit cell angles | 90.00, 104.47, 90.00 |
Refinement procedure
Resolution | 41.400 - 1.450 |
R-factor | 0.12329 |
Rwork | 0.121 |
R-free | 0.16269 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4cq0 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.266 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.400 | 1.480 |
High resolution limit [Å] | 1.450 | 1.450 |
Number of reflections | 43068 | |
<I/σ(I)> | 15.8 | 2.4 |
Completeness [%] | 99.5 | 90.7 |
Redundancy | 7.2 | 6.7 |
CC(1/2) | 0.999 | 0.759 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 281 | the reservoir condition consisted of 2.9 M ammonium sulfate with 0.1 M Tris buffer at pH 8.3; concentrated CA II at ~10 mg mL-1 was set up with seeding; dry compound was added to crystals several days before harvesting and data collection |