9QW8

FKBP12 in complex with bifunctional ligand 1ad and the first bromodomain of BRD4

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-08
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.885603
Spacegroup name	P 1
Unit cell lengths	35.648, 35.650, 100.919
Unit cell angles	86.46, 84.22, 72.47

Refinement procedure

Resolution	100.350 - 1.800
Rwork	0.213
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.163
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.350	100.350	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.078	0.035	0.577
Rmeas	0.111	0.049	0.816
Rpim	0.078	0.035	0.577
Number of reflections	42398	336	2462
<I/σ(I)>	8.4	22	1.7
Completeness [%]	97.0	98.2	94.6
Redundancy	3.3	3.3	3.1
CC(1/2)	0.977	0.986	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% PEG3350, 0.2 M NaCl, 0.1 M Tris-HCl pH 8.5