9R5N

FKBP12 in complex with binfunctional ligand b3c 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	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-07
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	57.817, 90.513, 103.116
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.720 - 3.000
Rwork	0.260
R-free	0.31200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	2.670
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]	48.720	48.720	3.180
High resolution limit [Å]	3.000	9.000	3.000
Rmerge	0.306	0.079	0.660
Rmeas	0.332	0.086	0.713
Rpim	0.127	0.034	0.269
Number of reflections	11367	487	1804
<I/σ(I)>	8.9	17.6	4.3
Completeness [%]	99.9	99.5	100
Redundancy	12.5	10.3	13.2
CC(1/2)	0.989	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG3350, 0.2M ammonium thiocyanate, 0.1 M Tris-HCl pH 8.8