3FJU
Ascaris suum carboxypeptidase inhibitor in complex with human carboxypeptidase A1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-07-18 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.470, 78.700, 84.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.370 - 1.600 |
R-factor | 0.15769 |
Rwork | 0.157 |
R-free | 0.20025 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2v77 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.297 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0046) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.400 | 1.690 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.086 | 0.499 |
Number of reflections | 49284 | |
<I/σ(I)> | 18.8 | 4.6 |
Completeness [%] | 99.6 | 97.7 |
Redundancy | 7.2 | 7.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | Reservoir solutions were prepared by a Tecan robot and 200-nL crystallization drops were dispensed on 96x3-well CrystalQuick plates (Greiner) by a Cartesian nanodrop robot (Genomic Solutions) at the joint IBMB-CSIC/IRB/Barcelona Science Park High-Throughput Crystallography Platform (PAC). Best crystals appeared after 2-3 weeks in a Bruker steady-temperature crystal farm at 20 C with 0.2 M zinc acetate dihydrate, 0.1 M sodium cacodylate, 9% PEG 8000, pH 6.5 as reservoir solution. These conditions were successfully scaled up to the microliter range with Cryschem crystallization dishes (Hampton Research) using drops containing 3 microl of protein solution (16.5 mg/ml) and 1 microl of reservoir solution, VAPOR DIFFUSION, SITTING DROP, temperature 293K |