6GQR

Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPCPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	54.076, 44.117, 54.512
Unit cell angles	90.00, 116.41, 90.00

Refinement procedure

Resolution	48.480 - 2.050
R-factor	0.17237
Rwork	0.169
R-free	0.23196
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xk2
RMSD bond length	0.012
RMSD bond angle	2.111
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.820	2.160
High resolution limit [Å]	2.050	2.050
Rmerge	0.072	0.363
Rmeas	0.086	0.437
Rpim	0.048	0.242
Number of reflections	14639	2116
<I/σ(I)>	8.8	2.8
Completeness [%]	99.9	99.9
Redundancy	3.2	3.1
CC(1/2)	0.994	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Precipitant: 25 % wt/vol PEG 2000, 200mM MgCl2, 100 mM sodium cacodylate, pH 6.5 Sample: Hsp90a-NTD 20 mg/mL, 10 mM AMPCPP, 500 mM NaCl, 20 mM TRIS, pH 7.5