1YHE
T-To-T(High) quaternary transitions in human hemoglobin: HbA OXY (5.0MM IHP, 20% PEG) (10 test sets)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 169 |
Detector technology | IMAGE PLATE |
Collection date | 2001-11-26 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 96.920, 99.190, 66.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 2.100 |
R-factor | 0.1715 |
Rwork | 0.167 |
R-free | 0.20838 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1rq3 |
RMSD bond length | 0.021 |
RMSD bond angle | 1.493 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | X-PLOR |
Refinement software | REFMAC (5.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.710 | 2.270 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.055 | 0.136 |
Number of reflections | 32696 | |
<I/σ(I)> | 10.6 | 5 |
Completeness [%] | 97.1 | 61.2 |
Redundancy | 3.7 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 10% PEG 6000, 10 MM POTASSIUM PHOSPHATE, 100 MM POTASSIUM CHLORIDE, 3 MM SODIUM DITHIONITE, 10 MG/ML DEOXYHB, PH 7.0, BATCH, TEMPERATURE 298K, 1 ATM N2. EXPOSING DEOXY CRYSTAL TO LIGAND: A DEOXY CRYSTAL WAS SOAKED (UNDER 1 ATM NITROGEN) IN SUBSTITUTE MOTHER LIQUOR CONTAINING 20% PEG 6000, 10 MM POTASSIUM PHOSPHATE (PH 7.0), 100 MM POTASSIUM CHLORIDE, AND 5.0 MM IHP. THE IHP-STABILIZED CRYSTAL WAS THEN EXPOSED TO 1 ATM OF OXYGEN AT 177K AND DATA WAS COLLECTED AT 169K. |