6BR1

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

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	2017-06-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	104.927, 157.613, 180.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.639 - 2.304
R-factor	0.1959
Rwork	0.194
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.665
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	2.350
High resolution limit [Å]	2.300	5.670	2.300
Rmerge	0.132	0.085	1.064
Rmeas	0.142	0.092	1.141
Rpim	0.052	0.034	0.410
Total number of observations	991151
Number of reflections	132488	9295	8713
<I/σ(I)>	4.6
Completeness [%]	100.0	99.9	99.9
Redundancy	7.5	7.1	7.5
CC(1/2)		0.993	0.657

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