8DJW

Cytosolic ascorbate peroxidase from Sorghum bicolor - hydroperoxo complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-05-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	38.195, 74.965, 83.102
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.550 - 1.800
R-factor	0.1528
Rwork	0.150
R-free	0.19350
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]	41.550	41.550	1.650
High resolution limit [Å]	1.620	8.870	1.620
Rmerge	0.242	0.039	2.782
Rmeas	0.261	0.043	3.001
Rpim	0.098	0.017	1.119
Total number of observations	220424	1382	10882
Number of reflections	31170	245	1520
<I/σ(I)>	7.3	25.3	0.7
Completeness [%]	100.0	99.6	100
Redundancy	7.1	5.6	7.2
CC(1/2)	0.994	0.999	0.224

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