4QY3
THE CRYSTAL STRUCTURE OF THE COMPLEX of HCAII WITH AN ORTHO-SUBSTITUTED BENZOIC ACID
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-13 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.150, 41.530, 72.180 |
| Unit cell angles | 90.00, 104.52, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.500 |
| Rwork | 0.163 |
| R-free | 0.18400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ca2 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.061 | 0.320 |
| Number of reflections | 36283 | |
| <I/σ(I)> | 19.5 | 3.1 |
| Completeness [%] | 92.7 | 77.8 |
| Redundancy | 4.7 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.2 | 293 | 2.5 M (NH4)2SO4, 0.3 M NaCl, 100 mM Tris-HCl (pH 8.2), VAPOR DIFFUSION, HANGING DROP, temperature 293.0K |
