6RJ8

Structure of the alpha-beta hydrolase CorS from Tabernathe iboga

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	2017-04-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	P 65 2 2
Unit cell lengths	82.838, 82.838, 247.556
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.740 - 1.420
R-factor	0.1557
Rwork	0.154
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o7r
RMSD bond length	0.007
RMSD bond angle	1.500
Data reduction software	DIALS (1.5.0)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.740	71.740	1.440
High resolution limit [Å]	1.420	7.780	1.420
Rmerge	0.140	0.060	1.760
Rmeas	0.142	0.061	1.784
Rpim	0.023	0.011	0.287
Total number of observations	3543087	21761	175399
Number of reflections	95612	757	4646
<I/σ(I)>	10.4	15.3	2.3
Completeness [%]	100.0	100	100
Redundancy	37.1	28.7	37.8
CC(1/2)	0.999	0.999	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	NULL