9I5M

Structure of cyclodipeptide synthase from Nocardia brasiliensis (Nbra-CDPS)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979260
Spacegroup name	P 21 21 2
Unit cell lengths	85.518, 87.758, 67.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.380 - 1.734
R-factor	0.2128
Rwork	0.212
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.137
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHENIX
Refinement software	PHENIX ((1.21.2_5419: V1))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.381	1.833
High resolution limit [Å]	1.734	1.734
Number of reflections	44071	2247
<I/σ(I)>	14.2
Completeness [%]	82.6
Redundancy	2
CC(1/2)	0.997	0.351

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.05 M MES pH 6.0, 0.02 M magnesium chloride, 15 %(v/v) Isopropanol