4WVP
Crystal structure of an activity-based probe HNE complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-04-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.075 |
Spacegroup name | P 63 |
Unit cell lengths | 73.120, 73.120, 69.451 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 63.320 - 1.630 |
R-factor | 0.14 |
Rwork | 0.138 |
R-free | 0.16890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ppg |
RMSD bond length | 0.014 |
RMSD bond angle | 1.868 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.2.17) |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.450 | 69.450 | 1.660 |
High resolution limit [Å] | 1.630 | 8.940 | 1.630 |
Rmerge | 0.097 | 0.064 | 0.626 |
Rpim | 0.031 | 0.021 | 0.216 |
Total number of observations | 280452 | 1728 | 11971 |
Number of reflections | 26261 | ||
<I/σ(I)> | 14.7 | 28.5 | 3.1 |
Completeness [%] | 100.0 | 99.4 | 100 |
Redundancy | 10.7 | 9.9 | 9.2 |
CC(1/2) | 0.997 | 0.995 | 0.856 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1M Tris pH8, 0.8M ammonium sulfate |