6VCV

Aspergillus fumigatus FKBP12 protein bound with APX879 in P1 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2019-04-21
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	35.562, 39.620, 40.771
Unit cell angles	76.82, 89.92, 85.74

Refinement procedure

Resolution	27.120 - 1.600
R-factor	0.1793
Rwork	0.176
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hwb
RMSD bond length	0.007
RMSD bond angle	1.348
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.600	1.600
Rmeas	0.114	0.178
Rpim	0.073	0.115
Number of reflections	27429	1337
<I/σ(I)>	33.9	17.2
Completeness [%]	96.3
Redundancy	2.3
CC(1/2)	0.986	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	5mM MES, 200mM zinc acetate, 15% reagent alcohol