3I3J

Crystal Structure of the Bromodomain of Human EP300

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3DWY	3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental model	PDB	2NXB	3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental model	PDB	2OO1	3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental model	PDB	2OSS	3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental model	PDB	2OUO	3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental model	PDB	2RFJ	3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental model	PDB	3DAI	3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C
experimental model	PDB	3D7C	3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	30w/v PEG 3350, 0.2M ammonium_sulfate, 5.5pH Bis-Tris, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.37	48.02

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 64.899	�� = 90
b = 86.186	�� = 96.98
c = 149.897	�� = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2009-03-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.000	SLS	X10SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.33	37.58	99.6	0.117	0.117	10.3	4.7	69928	69648

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.33	2.46	99.2		0.82	0.82	2	4.5	10054

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	3DWY, 2NXB, 2OO1, 2OSS, 2OUO, 2RFJ, 3DAI, 3D7C	2.33	32.302	0.01	70225	64495	1842	91.84	0.231	0.231	0.229	0.275	58.678

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
9.412		12.514	-11.194		1.782

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	16.618
f_angle_d	0.997
f_chiral_restr	0.082
f_bond_d	0.007
f_plane_restr	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11074
Nucleic Acid Atoms
Solvent Atoms	277
Heterogen Atoms	26

Software

Software
Software Name	Purpose
SCALA	data scaling
PHASER	phasing
PHENIX	refinement
PDB_EXTRACT	data extraction
CrystalClear	data collection
MOSFLM	data reduction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.