7QAU

Crystal structure of a cyclodipeptide synthase from Parcubacteria bacterium RAAC4_OD1_1, D58N 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	103.440, 103.440, 49.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.260 - 2.300
R-factor	0.2115
Rwork	0.210
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7QAE
Data reduction software	xia2
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]	46.260	46.260	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.088	0.039	1.171
Rmeas	0.089	0.040	1.195
Rpim	0.018	0.009	0.237
Total number of observations	311398	3366	21897
Number of reflections	12429	177	884
<I/σ(I)>	27	55.2	4
Completeness [%]	99.3	99.3	99
Redundancy	25.1	19	24.8
CC(1/2)	1.000	1.000	0.900

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