4GWV

Structure of racemic Pin1 WW domain cocrystallized with tri-ammonium citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	298
Detector technology	CCD
Collection date	2011-03-30
Detector	BRUKER SMART 6000
Wavelength(s)	1.54
Spacegroup name	I 41/a
Unit cell lengths	64.600, 64.600, 40.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.250 - 3.050
R-factor	0.2116
Rwork	0.205
R-free	0.26939
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.401
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0009)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.250	50.000	3.160
High resolution limit [Å]	3.050	6.570	3.050
Number of reflections	1615
<I/σ(I)>	7.2
Completeness [%]	98.2	97.7	96.4
Redundancy	4	3.7	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	Peptide stock at 5 mg/mL (2.5 mg/mL L-peptide + 2.5 mg/L D-peptide), crystallized from 1.8 M tri-ammonium citrate pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K