8HLE

Structure of DddY-DMSOP complex

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	2019-03-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9789
Spacegroup name	P 1 21 1
Unit cell lengths	65.803, 73.387, 87.368
Unit cell angles	90.00, 91.14, 90.00

Refinement procedure

Resolution	36.724 - 1.910
R-factor	0.1618
Rwork	0.160
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xkx
RMSD bond length	0.006
RMSD bond angle	0.810
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.724	1.978
High resolution limit [Å]	1.910	1.910
Rmerge	0.124	0.359
Rmeas	0.134	0.389
Rpim	0.051	0.149
Number of reflections	62913	5683
<I/σ(I)>	23.3	7.65
Completeness [%]	97.2	88.19
Redundancy	6.6	6.7
CC(1/2)	0.981	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350, TRIS-HCL