7ZZX

Crystal structure of Candida auris DHFR in apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	146.300, 146.300, 31.514
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.230 - 2.400
R-factor	0.2075
Rwork	0.205
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aoe
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.160	73.160	2.490
High resolution limit [Å]	2.400	8.990	2.400
Rmerge	0.177	0.051	2.168
Rmeas	0.182	0.053	2.237
Rpim	0.041	0.012	0.546
Total number of observations	300922	5997	26552
Number of reflections	15293	330	1582
<I/σ(I)>	12.8	36.5	1.8
Completeness [%]	99.9	99.8	98.7
Redundancy	19.7	18.2	16.8
CC(1/2)	0.999	1.000	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Sodium citrate 1.6 M, pH = 6.3