8PPZ

Co-crystal structure of FKBP12, compound 7 and the FRB fragment of mTOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976260
Spacegroup name	P 2 21 21
Unit cell lengths	39.912, 64.680, 93.349
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.718 - 1.850
Rwork	0.192
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.661
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.350	93.350	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.106	0.048	1.367
Rmeas	0.115	0.052	1.487
Rpim	0.044	0.019	0.579
Number of reflections	20522	237	1279
<I/σ(I)>	15.2
Completeness [%]	96.0
Redundancy	12.8	10.6	12.4
CC(1/2)	0.999	0.999	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	10% PEG8000, 0.1 M HEPES pH 7.5, 0.2 M calcium actetate