4D8N
Human Kallikrein 6 Inhibitors with a para-Amidobenzylanmine P1 Group Carry a High Binding Efficiency
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-04-13 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.185, 45.950, 109.077 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.510 - 1.680 |
R-factor | 0.199 |
Rwork | 0.199 |
R-free | 0.20800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1lo6 |
RMSD bond length | 0.004 |
RMSD bond angle | 1.000 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 1.740 |
High resolution limit [Å] | 1.680 | 3.620 | 1.680 |
Rmerge | 0.083 | 0.059 | 0.714 |
Number of reflections | 24904 | ||
<I/σ(I)> | 12.8 | ||
Completeness [%] | 97.6 | 98.4 | 80.2 |
Redundancy | 8.1 | 7.7 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.05 M Tris-HCl pH8.5, 8% PEG4000 and 10 mM benzamidine, VAPOR DIFFUSION, HANGING DROP, temperature 291K |