7S10

Crystal Structure of ascorbate peroxidase triple mutant: S160M, L203M, Q204M

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2021-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 42 21 2
Unit cell lengths	82.644, 82.644, 75.322
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.228 - 1.400
R-factor	0.172654698481
Rwork	0.171
R-free	0.20788
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oag
RMSD bond length	0.011
RMSD bond angle	0.853
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.000	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.110	0.574
Rmeas	0.114	0.643
Rpim	0.030	0.273
Number of reflections	51578	4861
<I/σ(I)>	41.24	1.48
Completeness [%]	99.4	95.16
Redundancy	12.3	4.1
CC(1/2)	0.997	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	magnesium sulfate