3O5Q

Fk1 domain mutant A19T of FKBP51, crystal form IV, in presence of DMSO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.886
Spacegroup name	P 21 21 21
Unit cell lengths	42.396, 53.514, 56.381
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 0.960
R-factor	0.1308
Rwork	0.130
R-free	0.15250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o5p
RMSD bond length	0.014
RMSD bond angle	1.546
Data scaling software	SCALA (3.2.25)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.885	38.814	1.010
High resolution limit [Å]	0.949	3.040	0.949
Rmerge	0.032	0.019	0.300
Total number of observations		14382	28594
Number of reflections	74281
<I/σ(I)>	19.7	34.1	2.6
Completeness [%]	94.6	98.1	88.3
Redundancy	3.5	5.4	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	37.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES, 10 % DMSO, vapor diffusion, temperature 293K