1YEV

T-To-T(High) quaternary transitions in human hemoglobin: betaW37E 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	1998-09-27
Detector	SDMS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	96.070, 99.280, 67.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.110
R-factor	0.19871
Rwork	0.194
R-free	0.24193
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y4p
RMSD bond length	0.030
RMSD bond angle	1.707
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	2.270
High resolution limit [Å]	2.110	2.110
Rmerge	0.083	0.273
Number of reflections	36695
<I/σ(I)>	9.2	1.6
Completeness [%]	97.6	88.5
Redundancy	6.9	3.3

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.