3CFQ
Crystal structure of human wild-type transthyretin in complex with diclofenac
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU ULTRAX 18 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2005-06-03 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 43.070, 85.490, 63.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.670 - 2.090 |
R-factor | 0.211 |
Rwork | 0.209 |
R-free | 0.24900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cfm |
RMSD bond length | 0.006 |
RMSD bond angle | 1.116 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 85.490 | 42.760 | 2.200 |
High resolution limit [Å] | 2.090 | 6.610 | 2.090 |
Rmerge | 0.074 | 0.021 | 0.331 |
Total number of observations | 1844 | 8014 | |
Number of reflections | 13634 | ||
<I/σ(I)> | 9.2 | 20.4 | 2.3 |
Completeness [%] | 94.7 | 84.9 | 97.7 |
Redundancy | 4.1 | 4.1 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | mother liquor: 100 mM Tris, pH7.5, 100 mM KCl, 20 % v/v PEG400; drop: 1 uL mother liquor + 1 uL wtTTR 10 mg/mL; crystals appeared in 5 days; complexes obtained by soaking in mother liquor supplemented with saturating amount of diclofenac, VAPOR DIFFUSION, HANGING DROP, temperature 291K |