1J4I

crystal structure analysis of the FKBP12 complexed with 000308 small molecule

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2001-04-03
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	41.200, 29.560, 41.470
Unit cell angles	90.00, 114.03, 90.00

Refinement procedure

Resolution	50.000 * - 1.800
Rwork	0.185
R-free	0.22000 *
RMSD bond length	0.019 *
RMSD bond angle	2.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS (1.0)
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	1.860
High resolution limit [Å]	1.800	2.000 *
Rmerge	0.073	0.248
Total number of observations	83830 *
Number of reflections	9385 *	769 *
<I/σ(I)>	18.6
Completeness [%]	99.9	99.7
Redundancy	8.9	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	18 *	PEG10000, HEPES, pH 6.5, EVAPORATION, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	cacodylic acid sodium	10 (mM)	pH6.5
2	1	drop	protein	20 (mg/ml)
3	1	reservoir	PEG10000	15-27 (%)
4	1	reservoir	HEPES	0.1 (M)	pH7.5