6BS2

Tubulin-RB3_SLD-TTL in complex with heterocyclic pyrimidine compound 8b

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	105.101, 157.602, 181.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.754 - 2.650
R-factor	0.1841
Rwork	0.181
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.012
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.710
High resolution limit [Å]	2.650	6.530	2.650
Rmerge	0.118	0.055	0.942
Rmeas	0.128	0.060	1.032
Rpim	0.049	0.024	0.416
Total number of observations	587933
Number of reflections	88135	6213	5811
<I/σ(I)>	4.7
Completeness [%]	100.0	99.9	99.9
Redundancy	6.7	6.4	6
CC(1/2)		0.996	0.661

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