8DJU

Cytosolic ascorbate peroxidase from Sorghum bicolor - bicyclic dehydroascorbic acid complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	38.190, 75.303, 83.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.650 - 1.500
R-factor	0.1341
Rwork	0.133
R-free	0.15310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oag
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.190	38.190	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.065	0.039	4.272
Rmeas	0.071	0.042	4.670
Rpim	0.028	0.017	1.871
Total number of observations	379116	2544	18213
Number of reflections	40092	444	2944
<I/σ(I)>	14.2	35.6	0.4
Completeness [%]	100.0	99.4	100
Redundancy	6.3	5.7	6.2
CC(1/2)	0.999	0.999	0.415

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2M Li2SO4, 0.1 M Tris, pH 8.5 and 30 % PEG 4000