5C8G

Crystal Structure Analysis of PP-BRD20 from Tb427tmp complexed with BI-2536

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97957
Spacegroup name	P 41
Unit cell lengths	53.092, 53.092, 103.424
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.380 - 1.950
R-factor	0.1948
Rwork	0.193
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uyg
RMSD bond length	0.009
RMSD bond angle	0.960
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.106	0.044	0.660
Rmeas	0.118	0.050	0.739
Rpim	0.053	0.022	0.330
Total number of observations	104944
Number of reflections	20890
<I/σ(I)>	6.8
Completeness [%]	100.0	99.4	99.9
Redundancy	5	4.9	4.9
CC(1/2)		0.993	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% Polyethylene glycol 3,350