4QIB

Oxidation-Mediated Inhibition of the Peptidyl-Prolyl Isomerase Pin1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	115
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	68.530, 68.530, 79.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.791 - 1.865
R-factor	0.156
Rwork	0.153
R-free	0.18510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.336
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.9_1690))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.791	1.960
High resolution limit [Å]	1.860	1.860
Rmerge	0.043	0.173
<I/σ(I)>	23.1	7.5
Completeness [%]	99.8	97.7
Redundancy	5.2	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	277	20 mg/mL protein, 2.0 to 2.4 M ammonium sulfate, 1% poly(ethylene glycol) 400, 100 mM Hepes, 10 mM H2O2, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K