7QAY

Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, Y55F 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 PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	P 42 21 2
Unit cell lengths	101.260, 101.260, 50.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.285 - 2.093
R-factor	0.211
Rwork	0.208
R-free	0.26690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7QAE
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.602	71.602	2.129
High resolution limit [Å]	2.093	5.681	2.093
Rmerge	0.068	0.045	1.550
Rmeas	0.071	0.047	1.659
Rpim	0.019	0.014	0.586
Total number of observations	192351	10435	6030
Number of reflections	14934	896	768
<I/σ(I)>	17.7	41.7	1.4
Completeness [%]	94.1	99.9	100
Redundancy	12.9	11.6	7.9
CC(1/2)	1.000	1.000	0.490

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