7UR3

Hsp90 alpha inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	71.348, 89.499, 88.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.643 - 1.600
R-factor	0.175
Rwork	0.174
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r3m
RMSD bond length	0.005
RMSD bond angle	1.118
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.066	0.052	0.255
Rmeas	0.072	0.057	0.278
Rpim	0.029	0.023	0.109
Total number of observations	228517
Number of reflections	37328	3885	3677
<I/σ(I)>	15.4
Completeness [%]	99.5	98.4	99.7
Redundancy	6.1	5.9	6.3
CC(1/2)		0.995	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEGMME 2000, 0.2 M magnesium chloride, and 0.1 M sodium cacodylate pH 6.5