9DCW

FKBP1a (FKBP12) co-crystal structure with macrocycle molecular glue

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	29.490, 62.984, 68.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.490 - 1.721
R-factor	0.2164
Rwork	0.215
R-free	0.25240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.840
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.492	1.780
High resolution limit [Å]	1.721	1.721
Rmerge	0.125	1.047
Rmeas	0.137	0.962
Rpim	0.056	0.962
Number of reflections	13998	1239
<I/σ(I)>	9.4
Completeness [%]	98.9
Redundancy	5.1
CC(1/2)	0.993	0.189

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1 M CHES, 30% PEG3K (pH 9.5)