2XP7

DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	277
Detector technology	IMAGE PLATE
Detector	RIGAKU IMAGE PLATE
Spacegroup name	P 31 2 1
Unit cell lengths	68.735, 68.735, 79.467
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.550 - 2.000
R-factor	0.22622
Rwork	0.221
R-free	0.26989
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kce
RMSD bond length	0.022
RMSD bond angle	2.049
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.000	2.000
Rmerge	0.130	0.520
Number of reflections	17194
<I/σ(I)>	4.4	1.4
Completeness [%]	97.2	94.3
Redundancy	2.69	2.34

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	2.2M AMMONIUM SULPHATE, 0.1M HEPES BUFFER, 1% PEG 400, 5MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277.0K