8BGP

N,N-diacetylchitobiose deacetylase from Pyrococcus chitonophagus anomalous data

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.2815
Spacegroup name	P 21 21 21
Unit cell lengths	78.642, 158.654, 158.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.700 - 2.510
R-factor	0.2194
Rwork	0.218
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8bgn
RMSD bond length	0.007
RMSD bond angle	1.449
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	2.619
High resolution limit [Å]	2.506	2.506
Rmerge	0.199
Number of reflections	129806	2179
<I/σ(I)>	11.052
Completeness [%]	97.3
Redundancy	12.98
CC(1/2)		0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		308	2.0M ammonium sulfate, 0.1M HEPES pH 7.5, 2% v/v PEG 400