2XPA

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	68.367, 68.367, 79.351
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.230 - 1.900
R-factor	0.20905
Rwork	0.207
R-free	0.25696
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kce
RMSD bond length	0.024
RMSD bond angle	2.010
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]	1.900	1.900
Rmerge	0.050	0.330
Number of reflections	16724
<I/σ(I)>	8.9	2.1
Completeness [%]	96.4	90.1
Redundancy	2.07	1.93

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