5U0G
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 | 2016-10-22 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.953700 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.436, 41.617, 72.068 |
Unit cell angles | 90.00, 104.41, 90.00 |
Refinement procedure
Resolution | 41.600 - 1.540 |
R-factor | 0.12939 |
Rwork | 0.127 |
R-free | 0.16578 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4cq0 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.562 |
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] | 41.600 | 1.560 |
High resolution limit [Å] | 1.540 | 1.540 |
Number of reflections | 35191 | |
<I/σ(I)> | 16.4 | 2.6 |
Completeness [%] | 96.4 | 73.3 |
Redundancy | 7.5 | 7.2 |
CC(1/2) | 0.999 | 0.769 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 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 |