3QTF

Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	93
Detector technology	CCD
Collection date	2008-06-27
Detector	RIGAKU SATURN 92
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	67.264, 90.718, 98.379
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.680 - 1.570
R-factor	0.1882
Rwork	0.187
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.823
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall
Low resolution limit [Å]	22.700
High resolution limit [Å]	1.570
Number of reflections	32785
Completeness [%]	77.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	18.4% PEG3350, 0.2M MAGNESIUM NITRATE, PROTEIN @ 13.5 MG/ML, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 14% PEG3350, 0.15M MAGNESIUM NITRATE, pH 7.5, VAPOR DIFFUSION, HANGING DROP