5I29

TAF1(2) bound to a pyrrolopyridone compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-24
Detector	RAYONIX MX-300
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	47.397, 59.471, 59.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.740 - 1.210
R-factor	0.1977
Rwork	0.197
R-free	0.21650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yym
RMSD bond length	0.025
RMSD bond angle	2.285
Data reduction software	DENZO
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	1.250
High resolution limit [Å]	1.210	2.610	1.210
Rmerge	0.091	0.064	0.857
Total number of observations	351660
Number of reflections	50697
<I/σ(I)>	8
Completeness [%]	98.2	98.6	96.6
Redundancy	6.9	5.9	7.1

Crystallization Conditions

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