6TX6

CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH NICOTINAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.700490
Spacegroup name	P 21 21 21
Unit cell lengths	42.407, 54.372, 56.738
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.970 - 0.980
R-factor	0.111
Rwork	0.111
R-free	0.12120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.008
RMSD bond angle	1.036
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.410	0.983
High resolution limit [Å]	0.980	0.980
Rmerge	0.034	0.783
Rpim	0.014	0.326
Number of reflections	76040	782
<I/σ(I)>	23.8	2.2
Completeness [%]	100.0	99.9
Redundancy	6.6
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, 0.2M NH4OAc, 0.1M HEPES