5GGZ

Crystal structure of novel inhibitor bound with Hsp90

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	66.841, 88.581, 99.382
Unit cell angles	90.00, 90.08, 90.00

Refinement procedure

Resolution	36.921 - 2.015
R-factor	0.2091
Rwork	0.207
R-free	0.26470
RMSD bond length	0.008
RMSD bond angle	1.077
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.133	0.038	0.523
Number of reflections	68734
<I/σ(I)>	8.6
Completeness [%]	91.0	84.2	93.8
Redundancy	2	2.2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.1 M Tris, 0.2 M MgCl2, 26% Peg 4000