1YG5

T-To-T(High) quaternary transitions in human hemoglobin: betaW37H 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	2002-11-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	95.570, 98.590, 66.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.700
R-factor	0.18813
Rwork	0.179
R-free	0.27323
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y4b
RMSD bond length	0.027
RMSD bond angle	2.477
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]	49.390	2.920
High resolution limit [Å]	2.700	2.700
Rmerge	0.111	0.248
Number of reflections	16452
<I/σ(I)>	4.3	2.7
Completeness [%]	92.1	74.6
Redundancy	3.2	2.5

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.