7M40

Discovery of small molecule antagonists of human Retinoblastoma Binding Protein 4 (RBBP4)

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	PIXEL
Collection date	2018-10-19
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	75.820, 59.857, 102.011
Unit cell angles	90.00, 93.73, 90.00

Refinement procedure

Resolution	46.990 - 1.880
R-factor	0.184
Rwork	0.184
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bw3
RMSD bond length	0.010
RMSD bond angle	1.380
Data reduction software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.910
High resolution limit [Å]	1.880	5.100	1.880
Rmerge	0.065	0.037	0.735
Rmeas	0.071	0.041	0.815
Rpim	0.030	0.017	0.343
Total number of observations	401380
Number of reflections	73841	3844	3484
<I/σ(I)>	5.5
Completeness [%]	98.0	98.6	93.8
Redundancy	5.4	5.5	4.9
CC(1/2)		0.998	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	23% PEG3350, 0.2N ammonium acetate, 0.1M Bis-tris pH5.5