6TX5

CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN COMPLEX WITH 4-METHYLIMIDAZOLE

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	42.206, 54.323, 56.652
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.850 - 1.080
R-factor	0.1223
Rwork	0.122
R-free	0.13920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5q
RMSD bond length	0.008
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.320	1.088
High resolution limit [Å]	1.080	1.084
Rmerge	0.038	0.745
Rpim	0.016	0.016
Number of reflections	55652	562
<I/σ(I)>	21.6	2.1
Completeness [%]	99.6	100
Redundancy	6.5	6.4
CC(1/2)	1.000	0.700

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