4GWT

Structure of racemic Pin1 WW domain cocrystallized with DL-malic acid

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)	1.5418
Spacegroup name	I 41/a
Unit cell lengths	65.985, 65.985, 38.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.320 - 2.250
R-factor	0.2394
Rwork	0.238
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2idh CORE BETA-SHEET FRAGMENT (RESI 260-263 268-272 277-279)
RMSD bond length	0.010
RMSD bond angle	1.495
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]	33.320	50.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Number of reflections	4031
<I/σ(I)>	22.85
Completeness [%]	100.0	99.5	100
Redundancy	13.3	12.8	9.1

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 2.1 M DL-malic acid pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K