9DTW

Co-crystal structure of the ternary complex of human FKBP12, QDPR and Compound 4

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-19
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.97621
Spacegroup name	P 21 21 2
Unit cell lengths	109.937, 61.416, 69.971
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.400 - 1.390
R-factor	0.1902
Rwork	0.189
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.871
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.620	1.394
High resolution limit [Å]	1.390	1.390
Rmerge	0.066
Number of reflections	95389	920
<I/σ(I)>	13.1
Completeness [%]	99.8
Redundancy	9.4
CC(1/2)	0.998	0.312

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.1 M TRIS-HCL PH 7, 0.2 M CALCIUM ACETATE HYDRATE, 20 % (W/V) PEG 3000 (MCSG SCREEN 1, CONDITION C11); 1:1:1 FKBP12:QDPR:MOTHER LIQUOR PLUS EQUIMOLAR COMPOUND IN 200-NL DROP. COMPLEX CONCENTRATED TO 10 MG/ML