1QXE

Structural Basis for the Potent Antisickling Effect of a Novel Class of 5-Membered Heterocyclic Aldehydic Compounds

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-04-04
Detector	RIGAKU RAXIS II
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	91.857, 91.857, 143.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.570 * - 1.850
R-factor	0.184
Rwork	0.184
R-free	0.22300
Structure solution method	isomorphous refinement
Starting model (for MR)	1qxd
RMSD bond length	0.013
RMSD bond angle	1.890 *
Data reduction software	bioteX
Data scaling software	bioteX
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.570 *	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.069	0.318
Total number of observations	286747 *
Number of reflections	56802	2940 *
<I/σ(I)>	12.5	1.8
Completeness [%]	93.1	64.2
Redundancy	5	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	other *	6.4 *	298	ammonium phosphate and sulfate, pH 6.5, LIQUID DIFFUSION, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	30-50 (mg/ml)
2	1	1	sodium potassium phosphate	3.2-3.4 (M)	pH6.4