4LAY

Crystal Structure Analysis of FKBP52, Complex with I63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-27
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 1 21 1
Unit cell lengths	47.592, 42.351, 76.811
Unit cell angles	90.00, 105.75, 90.00

Refinement procedure

Resolution	20.000 - 1.700
R-factor	0.1703
Rwork	0.168
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q1c
RMSD bond length	0.012
RMSD bond angle	1.339
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.928	45.787	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.057	0.039	0.305
Total number of observations		3654	11937
Number of reflections	31620
<I/σ(I)>	15.9	9.6	2.5
Completeness [%]	96.9	99.3	82.6
Redundancy	3.6	3.3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	25% PEG6000, 0.1 M Tris-HCl, pH 8.0, 4% DMSO, VAPOR DIFFUSION, temperature 293K