7ZE7

BRD4 in complex with FragLite21

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
2.12	42.08

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 37.87	α = 90
b = 43.237	β = 90
c = 79.352	γ = 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		2019-10-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.898442	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	1.23	39.68	100	0.098	0.106	0.04	1	12.2	12.8		38688

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	1.23	1.25			3.46	3.751	1.438	0.339		12.9

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	1.23	39.68	38624	1919	99.972	0.204	0.2026	0.2365	19.365

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]
0.61			-0.423		-0.187

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.608
r_dihedral_angle_4_deg	19.336
r_dihedral_angle_3_deg	12.475
r_dihedral_angle_1_deg	5.444
r_lrange_it	5.235
r_scangle_it	3.88
r_scbond_it	2.712
r_mcangle_it	2.16
r_angle_refined_deg	1.968
r_mcbond_it	1.541

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.608
r_dihedral_angle_4_deg	19.336
r_dihedral_angle_3_deg	12.475
r_dihedral_angle_1_deg	5.444
r_lrange_it	5.235
r_scangle_it	3.88
r_scbond_it	2.712
r_mcangle_it	2.16
r_angle_refined_deg	1.968
r_mcbond_it	1.541
r_nbtor_refined	0.322
r_symmetry_xyhbond_nbd_refined	0.27
r_xyhbond_nbd_refined	0.229
r_nbd_refined	0.216
r_symmetry_nbd_refined	0.168
r_chiral_restr	0.116
r_gen_planes_refined	0.012
r_bond_refined_d	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1076
Nucleic Acid Atoms
Solvent Atoms	169
Heterogen Atoms	26

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.