7ZAD

BRD4 in complex with FragLite12

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5LRQ

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.79

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 37.898	�� = 90
b = 43.111	�� = 90
c = 79.12	�� = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2019-09-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.911628	Diamond	I04-1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	1.07	39.56	98.5	0.063	0.068	0.026	1	14.6	12.8		57056

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.07	1.09			3.145	3.562	1.621	0.3		8.2

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	5LRQ	1.07	39.56	56992	2802	98.259	0.204	0.2028	0.23	17.74

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]
0.9			-0.861		-0.039

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.381
r_dihedral_angle_4_deg	26.659
r_dihedral_angle_3_deg	12.518
r_dihedral_angle_1_deg	6.449
r_lrange_it	6.148
r_scangle_it	5.016
r_scbond_it	4.617
r_mcangle_it	1.999
r_angle_refined_deg	1.951
r_mcbond_it	1.386

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.381
r_dihedral_angle_4_deg	26.659
r_dihedral_angle_3_deg	12.518
r_dihedral_angle_1_deg	6.449
r_lrange_it	6.148
r_scangle_it	5.016
r_scbond_it	4.617
r_mcangle_it	1.999
r_angle_refined_deg	1.951
r_mcbond_it	1.386
r_nbtor_refined	0.325
r_xyhbond_nbd_refined	0.252
r_nbd_refined	0.24
r_symmetry_nbd_refined	0.215
r_symmetry_xyhbond_nbd_refined	0.21
r_chiral_restr	0.109
r_bond_refined_d	0.013
r_gen_planes_refined	0.013

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1076
Nucleic Acid Atoms
Solvent Atoms	177
Heterogen Atoms	22

Software

Software
Software Name	Purpose
REFMAC	refinement
REFMAC	refinement
Aimless	data scaling
xia2	data reduction
PHASER	phasing

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.