9I7I

Crystal structure of HRP-2 PWWP domain with C64S mutation - Crystal form P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91808
Spacegroup name	P 21 21 21
Unit cell lengths	41.699, 42.272, 159.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.850 - 1.400
R-factor	0.21484
Rwork	0.213
R-free	0.24496
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.818
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.850	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.048	0.651
Rmeas	0.053	0.748
Rpim	0.021	0.362
Total number of observations	327413	33148
Number of reflections	56234	8073
<I/σ(I)>	15.2	1.6
Completeness [%]	100.0
Redundancy	5.8	4.1
CC(1/2)	0.999	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	0.15 M Ammonium sulfate 28% PEG MME 2000 0.1 M Sodium acetate pH 4.6