7F7Q

Enterococcus faecalis GH31 alpha-N-acetylgalactosaminidase D455A in complex with p-nitrophenyl alpha-N-acetylgalactosaminide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-14
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	81.875, 83.394, 146.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.139 - 1.420
Rwork	0.174
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m76
RMSD bond length	0.014
RMSD bond angle	1.726
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.500
High resolution limit [Å]	1.420	1.420
Rmerge	0.067	1.044
Rmeas	0.069
Rpim	0.019	0.290
Number of reflections	184729	25867
<I/σ(I)>	24.5	2.7
Completeness [%]	98.0	94.7
Redundancy	13.3	13.5
CC(1/2)	1.000	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25% PEG3350, 0.2 M ammonium citrate