7QAT

Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, E174L

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	103.632, 103.632, 49.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.346 - 2.402
R-factor	0.2163
Rwork	0.214
R-free	0.26010
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]	73.391	73.391	2.148
High resolution limit [Å]	2.080	6.232	2.080
Rmerge	0.049	0.036	2.039
Rmeas	0.050	0.037	2.109
Rpim	0.010	0.008	0.520
Total number of observations	323801	14311	11158
Number of reflections	14330	718	713
<I/σ(I)>	28.9	71.4	1.3
Completeness [%]	86.7	99.7	62.8
Redundancy	22.6	19.9	15.6
CC(1/2)	0.999	0.999	0.434

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