1Q6I

Crystal structure of a truncated form of FkpA from Escherichia coli, in complex with immunosuppressant FK506

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	110
Detector technology	CCD
Collection date	2003-03-10
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 21 21 21
Unit cell lengths	37.140, 85.440, 159.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.250
R-factor	0.2079
Rwork	0.206
R-free	0.25300 *
Structure solution method	rigid-body refinement
Starting model (for MR)	FkpA (individual N- and C-domains)
RMSD bond length	0.016
RMSD bond angle	1.760 *
Data reduction software	DENZO
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.068 *	0.220 *
Number of reflections	22702	2744 *
<I/σ(I)>	7.1	2.1
Completeness [%]	91.4	81.2
Redundancy	4.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	17 *	PEG 2000, sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG2000	30 (%)
2	1	reservoir	sodium acetate	0.1 (M)	pH4.5
3	1	drop	protein	3.1 (mg/ml)