6VSI

Crystal structure of FKBP12 of Candida auris

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-30
Detector	ADSC HF-4M
Wavelength(s)	0.9796
Spacegroup name	P 43 2 2
Unit cell lengths	74.800, 74.800, 72.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.400 - 1.870
R-factor	0.202
Rwork	0.202
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ht1
RMSD bond length	0.009
RMSD bond angle	0.949
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1-2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.400	1.940
High resolution limit [Å]	1.870	1.870
Rmerge	0.071
Rmeas	0.074
Rpim	0.021
Number of reflections	17303	571
<I/σ(I)>	20.8
Completeness [%]	91.9	33.8
Redundancy	12.1	13.3
CC(1/2)	0.999	0.290

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	298	2 uL 21.5 mg/mL protein in 20 mM Tris-HCl, pH 8.0, 200 mM sodium chloride + 2 uL 54% saturated ammonium sulfate, 0.1 M HEPES, pH 7.5, 2% isopropanol