7QAQ

Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, E174A 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	102.600, 102.600, 49.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.884 - 2.400
R-factor	0.1953
Rwork	0.193
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7QAE
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.300	51.300	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.152	0.048	0.711
Rmeas	0.156	0.050	0.727
Rpim	0.032	0.012	0.147
Total number of observations	260322	2688	18514
Number of reflections	10919	164	784
<I/σ(I)>	26.1	46.3	6.9
Completeness [%]	100.0	99.6	99.9
Redundancy	23.8	16.4	23.6
CC(1/2)	0.999	1.000	0.959

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