5I1Q

Second bromodomain of TAF1 bound to a pyrrolopyridone compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-05
Detector	RAYONIX MX-300
Wavelength(s)	0.980
Spacegroup name	P 21 21 21
Unit cell lengths	47.759, 60.042, 60.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.420 - 1.500
R-factor	0.1868
Rwork	0.185
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yym
RMSD bond length	0.025
RMSD bond angle	2.412
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.067	0.046	0.800
Total number of observations	198295
Number of reflections	28669
<I/σ(I)>	11.8
Completeness [%]	99.8	98.2	100
Redundancy	6.9	6.6	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M ammonium nitrate, 20% PEG3350