7EBA

Co-crystal of kurarinone with sEH

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	2020-01-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	133.701, 80.437, 88.731
Unit cell angles	90.00, 127.37, 90.00

Refinement procedure

Resolution	40.250 - 2.300
R-factor	0.1819
Rwork	0.180
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g12
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.070	0.029	0.360
Rmeas	0.077	0.032	0.397
Rpim	0.031	0.013	0.164
Total number of observations	193149
Number of reflections	33021	1716	1562
<I/σ(I)>	8.7
Completeness [%]	99.3	99.3	94.8
Redundancy	5.8	5.8	5.3
CC(1/2)		0.996	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	sodium phosphate, potassium phosphate