3IC2

Crystal Structure of liganded hemoglobin in complex with a potent antisickling agent, INN-266

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-10-23
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	92.000, 92.000, 144.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.870 - 2.400
R-factor	0.21
Rwork	0.206
R-free	0.24600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1bbb
RMSD bond length	0.008
RMSD bond angle	1.700
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.870	34.870	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.082	0.034	0.268
Total number of observations		9514	9240
Number of reflections	28009
<I/σ(I)>	10	22.8	4.1
Completeness [%]	99.2	97.2	99.3
Redundancy	3.01	3.04	2.95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	6.5	298	3.2 - 3.6 M Sulfate/phosphate precipitant, pH 6.5, LIQUID DIFFUSION, temperature 298K