7LSZ

Hsp90a N-terminal inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.19787
Spacegroup name	I 2 2 2
Unit cell lengths	66.761, 89.983, 98.303
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.822 - 1.700
R-factor	0.1751
Rwork	0.174
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cg9
RMSD bond length	0.006
RMSD bond angle	0.884
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.087	0.046	0.335
Rmeas	0.096	0.051	0.369
Rpim	0.039	0.021	0.152
Total number of observations	190301
Number of reflections	32489	1740	1611
<I/σ(I)>	21.1
Completeness [%]	98.7	98.2	100
Redundancy	5.9	5.7	6
CC(1/2)		0.997	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	23% PEGMME 2,000, 0.2 M magnesium chloride, 0.1M sodium cacodylate pH 6.5