6ZTU

Crystal structure of a cyclodipeptide synthase from Bacillus thermoamylovorans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	79.969, 79.969, 92.073
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.547 - 1.690
R-factor	0.1907
Rwork	0.190
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oqi
Data reduction software	Aimless
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.370	60.370	1.730
High resolution limit [Å]	1.690	7.560	1.690
Rmerge	0.096	0.027	2.811
Rmeas	0.098	0.028	2.899
Rpim	0.019	0.006	0.699
Total number of observations	857699	10613	41424
Number of reflections	34140	471	2485
<I/σ(I)>	19.4	85.9	1.1
Completeness [%]	100.0	100	100
Redundancy	25.1	22.5	16.7
CC(1/2)	1.000	1.000	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Na Citrate pH 5.5, 37.5 % PEG 550 MME, 5 % 1,2-hexanediol