4TW7

The Fk1 domain of FKBP51 in complex with iFit4

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	2011-06-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	49.262, 60.934, 38.059
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.250
R-factor	0.1313
Rwork	0.129
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tw6
RMSD bond length	0.022
RMSD bond angle	2.209
Data reduction software	XDS
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.320	38.320	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge	0.046	0.026	0.406
Rmeas	0.053
Rpim	0.027	0.011	0.298
Total number of observations	104481	7465	7212
Number of reflections	29892
<I/σ(I)>	15.8	55.7	2.3
Completeness [%]	92.4	98.8	63.7
Redundancy	3.5	6.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	28 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5