7N4W

Complex structure of ROTU4 with rotundine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97741
Spacegroup name	C 1 2 1
Unit cell lengths	87.880, 50.610, 46.079
Unit cell angles	90.00, 90.12, 90.00

Refinement procedure

Resolution	46.080 - 1.640
R-factor	0.1522
Rwork	0.151
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vvx
RMSD bond length	0.013
RMSD bond angle	2.246
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.640	4.690	1.730
Rmerge	0.060	0.035	0.285
Rmeas	0.083	0.048	0.389
Rpim	0.056	0.032	0.263
Number of reflections	39481	2043	1999
<I/σ(I)>	7.8
Completeness [%]	96.0	99.1	95.1
Redundancy	1.9	1.9	1.8
CC(1/2)		0.994	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20% PEG3350, 0.2 M ammonium sulfate, 0.1 M sodium chloride, 0.1 M MES