1YEN
T-To-T(High) quaternary transitions in human hemoglobin: betaP36A oxy (2MM 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 | 2001-05-05 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 95.500, 98.400, 67.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 2.800 |
R-factor | 0.18432 |
Rwork | 0.175 |
R-free | 0.26670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1y45 |
RMSD bond length | 0.024 |
RMSD bond angle | 2.054 |
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] | 39.500 | 3.020 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.138 | 0.320 |
Number of reflections | 14191 | |
<I/σ(I)> | 4.3 | 2.1 |
Completeness [%] | 88.5 | 82.8 |
Redundancy | 2.4 | 2.2 |
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 2.2 MM IHP. THE IHP-STABILIZED CRYSTAL WAS THEN EXPOSED TO 1 ATM OF OXYGEN AT 177K AND DATA WAS COLLECTED AT 169K. |