4XIT

Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977408
Spacegroup name	I 2 2 2
Unit cell lengths	66.853, 91.333, 98.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.320 - 1.860
R-factor	0.2009
Rwork	0.200
R-free	0.22290
RMSD bond length	0.012
RMSD bond angle	1.370
Data reduction software	PROCESS
Data scaling software	PROCESS
Phasing software	BUSTER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall
Low resolution limit [Å]	55.320
High resolution limit [Å]	1.860
Number of reflections	22819
<I/σ(I)>	15.2
Completeness [%]	88.8
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	20-25% PEGMME2K, 100MM MGCL2, 100MM REMARK 280 CACODYLATE PH 6.5