7QAW

Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, Y189F 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	101.204, 101.204, 50.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.260 - 2.285
R-factor	0.22
Rwork	0.219
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7QAE
Data reduction software	autoPROC
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]	71.562	71.562	2.324
High resolution limit [Å]	2.285	6.201	2.285
Rmerge	0.072	0.042	2.230
Rmeas	0.075	0.044	2.313
Rpim	0.019	0.012	0.604
Total number of observations	187130	9195	8625
Number of reflections	12259	706	595
<I/σ(I)>	18.8	47.7	1.3
Completeness [%]	99.3	100	100
Redundancy	15.3	13	14.5
CC(1/2)	1.000	0.999	0.511

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