8QOU

Reactive intermediate deaminase A mutant - R107K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.873
Spacegroup name	P 21 3
Unit cell lengths	90.482, 90.482, 90.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.500 - 1.400
R-factor	0.15042
Rwork	0.149
R-free	0.17033
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.503
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MoRDa
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.240	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	48575	2408
<I/σ(I)>	17.4	4.7
Completeness [%]	99.7
Redundancy	1.9
CC(1/2)	0.939	0.588

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2 M Ammonium sulfate, 0.1 M Sodium cacodylate trihydrate, pH 6.5, 30% w/v polyethylene glycol 8000