9GPS

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 12c/p

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	2024-03-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 32 2 1
Unit cell lengths	48.974, 48.974, 196.224
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.449 - 1.900
Rwork	0.217
R-free	0.26380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.939
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.82))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.060	49.060	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.070	0.025	1.463
Rmeas	0.077	0.027	1.654
Rpim	0.030	0.011	0.752
Number of reflections	22579	271	1425
<I/σ(I)>	17.8	51.4	1.5
Completeness [%]	100.0	99.5	99.7
Redundancy	11.4	8.5	8.7
CC(1/2)	0.999	1.000	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% PEG3350, 0.2M ammonium acetate, 0.1M HEPES-NaOH pH 7.5, 10% glycol