1J3Z
Direct observation of photolysis-induced tertiary structural changes in human haemoglobin; Crystal structure of alpha(Fe-CO)-beta(Ni) hemoglobin (laser unphotolysed)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL44B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-12-20 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.057, 93.702, 99.209 |
| Unit cell angles | 90.00, 101.14, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.600 |
| R-factor | 0.161 |
| Rwork | 0.159 |
| R-free | 0.20400 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 * |
| RMSD bond angle | 1.312 * |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.1.19) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.035 | 0.096 |
| Total number of observations | 437187 * | |
| Number of reflections | 144674 | |
| Completeness [%] | 94.4 | 83.9 |
| Redundancy | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | unknown * | 6.6 | 293 | PEG 4000, 50mM citrate-ammonium buffer, SMALL TUBES, temperature 293K, pH 6.60 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | CO-saturated | 1-2 (%(w/v)) | |
| 2 | 1 | 1 | PEG3350 | 18 (%(w/v)) | |
| 3 | 1 | 1 | 0.15 (M) | ||
| 4 | 1 | 1 | homocysteine | 5 (mM) | |
| 5 | 1 | 1 | citrate-ammonium | 50 (mM) | pH6.6 |
