1K0Y

X-ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1997-08-22
Detector	RIGAKU RAXIS II
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	63.280, 83.790, 53.800
Unit cell angles	90.00, 99.33, 90.00

Refinement procedure

Resolution	53.000 - 1.870
R-factor	0.163 *
Rwork	0.163
R-free	0.18900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1HHB
RMSD bond length	0.013
RMSD bond angle	1.730 *
Data reduction software	bioteX
Data scaling software	CCP4
Phasing software	X-PLOR
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.000	1.940
High resolution limit [Å]	1.870	1.870
Rmerge	0.048	0.151
Total number of observations	119063 *
Number of reflections	42624	3287 *
<I/σ(I)>	8.6	4.5
Completeness [%]	93.3	73.8
Redundancy	2.8	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	6.5	298	Safo, M.K., (2001) Protein Sci, 10, 951. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	sulfate/phosphate	3.6 (M)