8QOV

Capra hircus reactive intermediate deaminase A mutant - I126Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-31
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.968
Spacegroup name	P 21 3
Unit cell lengths	88.746, 88.746, 88.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.260 - 1.600
R-factor	0.19082
Rwork	0.190
R-free	0.21621
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.681
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]	39.690	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.069
Rmeas	0.070
Number of reflections	31014	1523
<I/σ(I)>	31.2
Completeness [%]	100.0
Redundancy	41.3
CC(1/2)	1.000	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.02 M MgCl hexahydrate, 0.1 M HEPES, 22% w/v poly(acrylic acid sodium salt)5100