7LT0

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	66.614, 90.119, 97.967
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.765 - 1.697
R-factor	0.1777
Rwork	0.176
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cg9
RMSD bond length	0.006
RMSD bond angle	0.825
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]	1.697	4.610	1.700
Rmerge	0.125	0.031	0.996
Rmeas	0.130	0.032	1.037
Rpim	0.037	0.009	0.289
Number of reflections	32431	1767	1555
<I/σ(I)>	11
Completeness [%]	98.5	99.5	97.2
Redundancy	12.1	11.8	12.5
CC(1/2)		0.999	0.819

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