6TX4

CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 2-PYRIDONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-02
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.99999
Spacegroup name	P 21 21 21
Unit cell lengths	42.432, 54.387, 56.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.970 - 1.060
R-factor	0.1134
Rwork	0.113
R-free	0.12980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.008
RMSD bond angle	1.082
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.700	1.063
High resolution limit [Å]	1.060	1.060
Rmerge	0.029	0.281
Rpim	0.012	0.238
Number of reflections	55011	228
<I/σ(I)>	26.7	2.4
Completeness [%]	91.3	36.3
Redundancy	5.6	2
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293.15	28-41% PEG3350, 0.2 M NH4OAc, 0.1 M HEPES