8QOP

Capra hircus reactive intermediate deaminase A - K78A

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	88.610, 88.610, 88.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.175 - 1.400
R-factor	0.1625
Rwork	0.161
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.912
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MoRDa
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.690	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.135
Rmeas	0.138
Number of reflections	45862	2267
<I/σ(I)>	14.1
Completeness [%]	100.0
Redundancy	1
CC(1/2)	0.999	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M Sodium sulfate, 0.1 M Bis-Tris propane 8.5, 20 % w/v PEG 3350