7QAX

Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, E171Q mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 42 21 2
Unit cell lengths	102.973, 102.973, 49.812
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.051 - 2.089
R-factor	0.2209
Rwork	0.219
R-free	0.26420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7QAE
Data reduction software	xia2
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.051	2.160
High resolution limit [Å]	2.089	2.090
Rmerge		1.637
Number of reflections	222211	1565
<I/σ(I)>	15.8
Completeness [%]	92.6
Redundancy	14.5
CC(1/2)	0.999	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.27 M Ammonium sulfate 0.1 M sodium acetate pH 5.17