3O5R

Complex of Fk506 with the Fk1 domain mutant A19T of FKBP51

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9756
Spacegroup name	P 21 21 21
Unit cell lengths	42.051, 54.784, 56.816
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.100
R-factor	0.1243
Rwork	0.123
R-free	0.15700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5p
RMSD bond length	0.014
RMSD bond angle	0.031
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Refinement software	SHELX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.437	28.772	1.160
High resolution limit [Å]	0.945	3.480	0.945
Rmerge	0.079	0.043	0.471
Total number of observations		12500	50964
Number of reflections	53931
<I/σ(I)>	14.7	13.2	1.6
Completeness [%]	99.8	99.7	99.8
Redundancy	6.7	6.7	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	0.2 M NH4-acetate, 0.1 M HEPES, 25 % PEG3350, pH 7.5, vapor diffusion, temperature 293K