8DJX

Cytosolic ascorbate peroxidase from Sorghum bicolor - Compound II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-31
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9774
Spacegroup name	P 21 21 21
Unit cell lengths	38.070, 74.742, 82.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.490 - 1.340
R-factor	0.1407
Rwork	0.140
R-free	0.14990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oag
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.490	41.490	1.370
High resolution limit [Å]	1.340	7.360	1.340
Rmerge	0.065	0.048	0.430
Rmeas	0.072	0.052	0.608
Rpim	0.029	0.020	0.430
Total number of observations	280527	2205	720
Number of reflections	49922	395	653
<I/σ(I)>	15.3	35.3	1.3
Completeness [%]	93.1	98.5	25.4
Redundancy	5.6	5.6	1.1
CC(1/2)	0.999	0.998	0.593

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