29QL

FKBP12 in complex with bifunctional ligand a1d and the second bromodomain of BRD4

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-10
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.918400
Spacegroup name	P 43 21 2
Unit cell lengths	80.422, 80.422, 212.044
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.300 - 2.100
Rwork	0.245
R-free	0.27530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	3.828
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.126))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.310	44.310	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.191	0.130	1.151
Rmeas	0.200	0.135	1.239
Rpim	0.059	0.038	0.450
Number of reflections	41683	665	3338
<I/σ(I)>	12.2	34.3	1.4
Completeness [%]	100.0	99.4	99.9
Redundancy	19	19.2	13.9
CC(1/2)	0.998	0.998	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% PEG3350, 0.2M ammonium thiocyanate, 0.1M MES pH 6.5, 5 mM TEW