1YGD

T-To-T(High) quaternary transitions in human hemoglobin: betaW37E alpha zinc beta oxy (10 TEST SETS)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1997-12-23
Detector	SDMS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	96.300, 99.100, 66.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.730
R-factor	0.19752
Rwork	0.190
R-free	0.26603
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y4p
RMSD bond length	0.019
RMSD bond angle	1.378
Data reduction software	SDMS
Data scaling software	SDMS
Phasing software	X-PLOR
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.940
High resolution limit [Å]	2.730	2.730
Rmerge	0.134	0.301
Number of reflections	17254
<I/σ(I)>	5	1.5
Completeness [%]	97.9	90.5
Redundancy	5.7	4.3

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 13% PEG 6000, 10 MM POTASSIUM PHOSPHATE (PH 7.0), 100 MM POTASSIUM CHLORIDE. THE CRYSTAL WAS THEN EXPOSED TO AIR AT 298K AND DATA WAS COLLECTED AT 298K.