1YE1

T-To-T(High) quaternary transitions in human hemoglobin: betaY35A 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	2001-09-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	96.400, 98.900, 66.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 4.500
R-factor	0.295
Rwork	0.295
R-free	0.34300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y31
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.000	4.860
High resolution limit [Å]	4.500	4.500
Rmerge	0.305	0.489
Number of reflections	3992
<I/σ(I)>	1.3	0.8
Completeness [%]	96.9	95.8
Redundancy	3.5	3.5

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.