5ZYG
Crystal structure of CERT START domain in complex with compound B5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2016-01-07 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 59.770, 59.770, 154.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.800 |
R-factor | 0.1937 |
Rwork | 0.192 |
R-free | 0.22640 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.896 |
Data reduction software | MOSFLM (7.2.1) |
Data scaling software | Aimless (0.2.8) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.010 | 39.010 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.053 | 0.037 | 0.353 |
Rmeas | 0.063 | 0.048 | 0.456 |
Rpim | 0.034 | 0.030 | 0.283 |
Total number of observations | 90169 | ||
Number of reflections | 26757 | 262 | 1497 |
<I/σ(I)> | 12.6 | ||
Completeness [%] | 99.7 | 96.5 | 97.2 |
Redundancy | 3.4 | 2.9 | 2.3 |
CC(1/2) | 0.997 | 0.984 | 0.787 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 293 | 0.1M trisodium citrate/HCl buffer, pH 5.9, 24% PEG3350 and 0.2% n-octyl-beta-D-glucoside |