6BRY

Tubulin-RB3_SLD-TTL in complex with heterocyclic pyrimidine compound 6a

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	105.089, 157.766, 181.456
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.748 - 2.700
R-factor	0.1935
Rwork	0.191
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_2947)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.760
High resolution limit [Å]	2.700	6.650	2.700
Rmerge	0.136	0.072	0.911
Rmeas	0.146	0.078	0.980
Rpim	0.053	0.030	0.358
Total number of observations	629072
Number of reflections	83924	5934	5513
<I/σ(I)>	4.2
Completeness [%]	100.0	99.8	100
Redundancy	7.5	7.1	7.3
CC(1/2)		0.990	0.712

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