5W4C

Crystal structure of thioredoxin reductase from Cryptococcus neoformans in complex with FAD (FO conformation)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.4586
Spacegroup name	P 21 21 21
Unit cell lengths	86.140, 108.828, 70.354
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.940 - 2.255
R-factor	0.1692
Rwork	0.166
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3itj
RMSD bond length	0.007
RMSD bond angle	0.883
Data reduction software	DENZO (HKL 2000-7044)
Data scaling software	SCALEPACK (HKL2000-7044)
Phasing software	PHASER (7.0.004)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.940
High resolution limit [Å]	2.250	2.250
Rmerge	0.204	0.829
Rpim	0.090	0.367
Number of reflections	31825
<I/σ(I)>	2.58
Completeness [%]	99.9
Redundancy	5.9
CC(1/2)	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	294	11.4% PEG 8000, 20% V/V glycerol, 80 mM MES pH 6.3 and 160 mM Calcium acetate