8IAG

Crystal structure of rDcaUPO A161C mutant from Daldinia caldariorum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9779
Spacegroup name	C 2 2 21
Unit cell lengths	74.558, 107.520, 120.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.041 - 1.500
R-factor	0.142880751083
Rwork	0.143
R-free	0.15513
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.210
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.270	1.550
High resolution limit [Å]	1.470	1.470
Number of reflections	81310	11621
<I/σ(I)>	22.3
Completeness [%]	99.8
Redundancy	11.8
CC(1/2)	0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		279	10% (w/v) PEG 3350, 100 mM Imidazole/Hydrochloric acid, pH 6.5, 200 mM Ammonium sulfate, 30% (v/v) 2-Methyl-2,4-pentanediol