9LEH

nitrile synthetase ArtA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	90.757, 105.035, 85.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.260 - 1.810
R-factor	0.1953
Rwork	0.193
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.782
Data reduction software	autoPX
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.410	5.710
High resolution limit [Å]	1.810	1.810
Rmerge		0.163
Rmeas		0.194
Number of reflections	75408	75408
<I/σ(I)>	4.3
Completeness [%]	99.8	99.9
Redundancy	6.7
CC(1/2)	0.985	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	succinic acid, PEG3350