2XP5

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	68.398, 68.398, 79.488
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.230 - 1.900
R-factor	0.20041
Rwork	0.199
R-free	0.23238
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kce
RMSD bond length	0.028
RMSD bond angle	2.177
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	0.060	0.370
Number of reflections	16826
<I/σ(I)>	9.7	2.3
Completeness [%]	96.5	91.8
Redundancy	2.76	2.35

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