4DRH

Co-crystal structure of the PPIase domain of FKBP51, Rapamycin and the FRB fragment of mTOR at low pH

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)	0.9814
Spacegroup name	P 31 1 2
Unit cell lengths	103.678, 103.678, 106.543
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.1891
Rwork	0.187
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fap
RMSD bond length	0.012
RMSD bond angle	1.450
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.803	89.803	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.081	0.037	0.519
Total number of observations		7017	31513
Number of reflections	29100
<I/σ(I)>	18.3	16.6	1.4
Completeness [%]	99.4	97.7	98.8
Redundancy	7.4	7.2	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	3.5	293	0.1M citric acid 2M (NH4)2SO4, pH 3.5, vapor diffusion, temperature 293K