1YHR

T-To-T(High) quaternary transitions in human hemoglobin: HbA OXY (10.0MM 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	2001-09-26
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	95.200, 98.400, 66.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.600
R-factor	0.18456
Rwork	0.175
R-free	0.26955
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rq3
RMSD bond length	0.021
RMSD bond angle	1.882
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]	30.429	2.790
High resolution limit [Å]	2.600	2.600
Rmerge	0.093	0.208
Number of reflections	18673
<I/σ(I)>	7.3	3.3
Completeness [%]	94.7	89
Redundancy	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	298	10% PEG 6000, 10 MM POTASSIUM PHOSPHATE, 100 MM POTASSIUM CHLORIDE, 3 MM SODIUM DITHIONITE, 10 MG/ML DEOXYHB, 1 ATM N2, pH 7.0, batch, temperature 298.0K