1QXD

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	2002-05-13
Detector	RIGAKU RAXIS II
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	91.398, 91.398, 142.003
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.140 - 2.250
R-factor	0.2171
Rwork	0.217
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bbb
RMSD bond length	0.011
RMSD bond angle	1.870 *
Data reduction software	bioteX
Data scaling software	bioteX
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.140 *	2.300
High resolution limit [Å]	2.250	2.250
Rmerge	0.075	0.249
Total number of observations	124853 *
Number of reflections	32647	1991 *
<I/σ(I)>	7	1.8
Completeness [%]	97.0	94.1
Redundancy	3.8	5

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