4DRJ

o-crystal structure of the PPIase domain of FKBP52, Rapamycin and the FRB fragment of mTOR

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	2008-09-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9788
Spacegroup name	P 21 21 21
Unit cell lengths	58.523, 62.989, 70.142
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.760 - 1.800
R-factor	0.1901
Rwork	0.188
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fap
RMSD bond length	0.012
RMSD bond angle	1.287
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.1)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.186	70.186	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.044	0.032	0.350
Total number of observations		2533	12630
Number of reflections	24366
<I/σ(I)>	16.2	18.9	2.2
Completeness [%]	99.0	92.9	98.9
Redundancy	3.5	3.1	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	0.1M BisTris, 1.95M (NH4)2SO4, pH 6.5, vapor diffusion, temperature 293K