6BRF

Tubulin-RB3_SLD-TTL in complex with heterocyclic pyrimidine compound 4b

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	2017-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	105.129, 157.747, 181.596
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.778 - 2.500
R-factor	0.1894
Rwork	0.187
R-free	0.23660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.791
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.560
High resolution limit [Å]	2.500	6.160	2.500
Rmerge	0.133	0.077	0.948
Rmeas	0.144	0.084	1.031
Rpim	0.055	0.033	0.403
Total number of observations	710841
Number of reflections	104752	7373	6892
<I/σ(I)>	3.9
Completeness [%]	100.0	99.9	100
Redundancy	6.8	6.5	6.4
CC(1/2)		0.994	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	6% PEG 4000, 5% Glycerol, 0.1 M MES, 30 mM CaCl2, 30 mM MgCl2, pH 6.7