6DF7

TAF1-BD2 in complex with Cpd27 (6-(but-3-en-1-yl)-4-(1-methyl-6-(morpholine-4-carbonyl)-1H-benzo[d]imidazol-4-yl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	52.415, 79.701, 83.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.900 - 2.000
R-factor	0.197
Rwork	0.195
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i1q
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.914	41.914	2.010
High resolution limit [Å]	2.000	9.264	2.003
Rmerge	0.086	0.038	2.243
Rmeas	0.093	0.042	2.407
Rpim	0.035	0.017	0.870
Number of reflections	22773	262	219
<I/σ(I)>	12.9
Completeness [%]	93.8	89.4	100
Redundancy	6.9	5.1	7.5
CC(1/2)	0.999	0.998	0.364

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	0.1 M BIS-TRIS pH 6.5, 28% w/v PEG MME 2,000