6TX7

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

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	2015-10-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.999990
Spacegroup name	P 21 21 21
Unit cell lengths	42.411, 54.482, 56.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.280 - 1.130
R-factor	0.1278
Rwork	0.127
R-free	0.15220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.690	1.133
High resolution limit [Å]	1.130	1.130
Rmerge	0.032	0.565
Rpim	0.014	0.323
Number of reflections	49285	432
<I/σ(I)>	22.3	2.1
Completeness [%]	98.6	82
Redundancy	6	3.7
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