1Y46

T-To-T(High) quaternary transitions in human hemoglobin: betaW37Y deoxy low-salt (10 test sets)

Replaces:  1A0V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1996-07-26
Detector	SDMS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	97.200, 99.400, 66.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.220
R-factor	0.19209
Rwork	0.186
R-free	0.24261
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y0w
RMSD bond length	0.019
RMSD bond angle	1.782
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	2.390
High resolution limit [Å]	2.220	2.220
Rmerge	0.111	0.275
Number of reflections	31603
<I/σ(I)>	5.6	1.4
Completeness [%]	97.8	89.6
Redundancy	6.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	batch	7	298	10% PEG 6000, 10 mM potassium phosphate, 100 mM potassium chloride, 3 mM sodium dithionite, 10 mg/ml Hb, pH 7.0, batch, temperature 298K