3IC0

Crystal Structure of liganded hemoglobin in complex with a potent antisickling agent, INN-298

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-03-08
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	91.978, 91.978, 143.942
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.780 - 1.800
R-factor	0.211
Rwork	0.201
R-free	0.23000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1bbb
RMSD bond length	0.018
RMSD bond angle	2.100
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.750	38.750	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.059	0.025	0.346
Total number of observations		40554	37076
Number of reflections	65807
<I/σ(I)>	14.6	45.4	4.5
Completeness [%]	99.9	99.5	100
Redundancy	5.32	5.38	5.12

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