7D78

The structure of thioesterase DcsB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	178.707, 47.569, 71.695
Unit cell angles	90.00, 93.19, 90.00

Refinement procedure

Resolution	38.840 - 1.965
R-factor	0.147737692284
Rwork	0.146
R-free	0.18302
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.812
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.960	1.970
Number of reflections	43010	43010
<I/σ(I)>	26.44
Completeness [%]	99.6
Redundancy	6.1
CC(1/2)	0.956	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289.2	0.1M MIB, 25% PEG 1500