5LLE
Crystal structure of human carbonic anhydrase isozyme II with 4-(1-Adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-09-12 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.078, 40.963, 71.599 |
Unit cell angles | 90.00, 103.95, 90.00 |
Refinement procedure
Resolution | 14.240 - 1.900 |
R-factor | 0.1642 |
Rwork | 0.159 |
R-free | 0.21500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.018 |
RMSD bond angle | 1.891 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 14.246 | 14.246 | 2.000 |
High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
Rmerge | 0.109 | 0.059 | 0.390 |
Number of reflections | 18840 | ||
<I/σ(I)> | 17.6 | 7.4 | 0.8 |
Completeness [%] | 99.6 | 90 | 100 |
Redundancy | 3 | 2.8 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | Crystallization buffer: 2.5M sodium malonate (Ph 7.5) and 0.075M sodium bicine (pH 9) |