3Q44
X-ray crystal structure of PfA-M1 bound to Bestatin derivative 16
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-09-21 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 75.610, 108.591, 118.347 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 63.720 - 1.800 |
R-factor | 0.18747 |
Rwork | 0.185 |
R-free | 0.22665 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ebg |
RMSD bond length | 0.018 |
RMSD bond angle | 1.594 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0063) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 75.610 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 90904 | |
Completeness [%] | 100.0 | 99.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 22% (vol/vol) polyethylene glycol 8000, 10% (vol/vol) glycerol, 0.1 M Tris (pH 8.5), 0.2 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K |