8QOQ

Capra hircus reactive intermediate deaminase A mutant - R107A

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	87.280, 87.280, 87.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.033 - 1.214
R-factor	0.1474
Rwork	0.146
R-free	0.16970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.458
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]	43.640	1.240
High resolution limit [Å]	1.210	1.210
Rmerge	0.039	0.768
Rmeas	0.056	1.086
Number of reflections	66673	3196
<I/σ(I)>	9.9
Completeness [%]	99.7
Redundancy	1.9
CC(1/2)	0.979	0.189

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.02 M Sodium/potassium phosphate, 0.1 M Bis-Tris propane 8.5, 20 % w/v PEG 3350