7U8D

FKBP12 mutant V55G bound to Rapa*-3Z

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	37.683, 44.138, 44.403
Unit cell angles	112.14, 97.04, 104.57

Refinement procedure

Resolution	36.600 - 1.390
R-factor	0.1477
Rwork	0.147
R-free	0.17230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fkb
RMSD bond length	0.015
RMSD bond angle	1.433
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.600	1.440
High resolution limit [Å]	1.390	1.390
Rmerge	0.039	0.422
Rmeas	0.046	0.496
Rpim	0.024	0.259
Number of reflections	46706	4275
<I/σ(I)>	18.42	3.14
Completeness [%]	93.2	85.18
Redundancy	3.8	3.6
CC(1/2)	0.999	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	sodium tartrate, PEG 3350