1YGF

T-to-T(high) quaternary transitions in human hemoglobin: betaH97A oxy (2MM IHP, 20% PEG) (1 test set)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	169
Detector technology	IMAGE PLATE
Collection date	2001-09-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	96.500, 98.300, 66.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.700
R-factor	0.18467
Rwork	0.164
R-free	0.27039
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y5j
RMSD bond length	0.026
RMSD bond angle	1.730
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]	30.570	2.920
High resolution limit [Å]	2.700	2.700
Rmerge	0.083	0.241
Number of reflections	16077
<I/σ(I)>	8.5	3
Completeness [%]	90.2	81.6
Redundancy	2.6	2.4

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.