7AZU

Crystal structure of a cyclodipeptide synthase from Bacillus thermoamylovorans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 41 21 2
Unit cell lengths	79.780, 79.780, 92.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.208 - 1.801
R-factor	0.2052
Rwork	0.204
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ztu
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.500	60.540	1.830
High resolution limit [Å]	1.800	4.890	1.800
Rmerge	0.059	0.031	2.139
Rmeas	0.061	0.031	2.185
Rpim	0.012	0.006	0.440
Number of reflections	28430	1590	1360
<I/σ(I)>	26.4	78.2	1.4
Completeness [%]	100.0	100	97.8
Redundancy	26.4	24.2	23.9
CC(1/2)	1.000	0.999	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Na Citrate pH 5.5, 37% PEG 550 MME, 5% 1,2-hexanediol