4U84

Human Pin1 with S-hydroxyl-cysteine 113

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	68.896, 68.896, 79.757
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.780
R-factor	0.19655
Rwork	0.195
R-free	0.22432
RMSD bond length	0.025
RMSD bond angle	2.371
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.780	1.780
Rmerge		0.715
Number of reflections	21461
<I/σ(I)>	23	1.5
Completeness [%]	98.6	96.6
Redundancy	2.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1 M HEPES pH7.5 1 % PEG400 1.2-1.5M Ammonium sulfate