4TW6

The Fk1 domain of FKBP51 in complex with iFit1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	44.995, 48.552, 56.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.400
R-factor	0.1526
Rwork	0.151
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5p
RMSD bond length	0.028
RMSD bond angle	2.601
Data reduction software	XDS
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP (6.0)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.995	44.995	1.470
High resolution limit [Å]	1.399	4.420	1.400
Rmerge	0.058	0.023	0.535
Rmeas	0.068
Rpim	0.025	0.010	0.233
Total number of observations	176199	5834	24685
Number of reflections	25180
<I/σ(I)>	20.5	54.9	3.5
Completeness [%]	99.8	99.8	98.7
Redundancy	7	6.5	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	297	25 % PEG-3350, 0.2 M NH4-acetate and 0.1 M HEPES-NaOH pH 7.5