1J4H

crystal structure analysis of the FKBP12 complexed with 000107 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	41.020, 30.380, 42.380
Unit cell angles	90.00, 110.74, 90.00

Refinement procedure

Resolution	50.000 * - 1.800
Rwork	0.203
R-free	0.26000 *
RMSD bond length	0.019
RMSD bond angle	1.980
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 *	1.850
High resolution limit [Å]	1.800	2.000 *
Rmerge	0.052	0.291
Total number of observations	32811 *
Number of reflections	9478 *	773 *
<I/σ(I)>	17.2
Completeness [%]	99.6	98.1
Redundancy	3.5	3.3

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