3R2J
Crystal Structure of PnC1 from L. infantum in complex with nicotinate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-06-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979138 |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 123.386, 123.386, 114.993 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.250 - 2.680 |
R-factor | 0.21775 |
Rwork | 0.214 |
R-free | 0.29789 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3GBC |
RMSD bond length | 0.009 |
RMSD bond angle | 1.304 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 123.370 | 2.700 |
High resolution limit [Å] | 2.640 | 2.640 |
Rmerge | 0.111 | |
Number of reflections | 28817 | |
<I/σ(I)> | 96.3 | 18.1 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 4.3 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.1M HEPES, 0.7 M NaCitrate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |