7CNN

vinorelbine in complex with tubulin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	104.878, 156.129, 183.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.957 - 2.500
R-factor	0.1993
Rwork	0.199
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i55
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.498	6.780	2.500
Rmerge	0.179	0.051	1.056
Rmeas	0.186	0.054	1.109
Rpim	0.051	0.015	0.333
Number of reflections	104536	5565	5158
<I/σ(I)>	3.3
Completeness [%]	99.9	99.7	99.7
Redundancy	13	12.4	10.5
CC(1/2)		0.999	0.677

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	277	6% PEG, 5% glycerol, 0.1 M MES, 30 mM CaCl2, 30 mM MgCl2, pH 6.7