8TF0

Crystal structure of Grp94 N-terminal domain bound to the purine inhibitor PU-H36

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-27
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	96.282, 104.392, 172.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.890 - 2.790
R-factor	0.2294
Rwork	0.228
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.482
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.890
High resolution limit [Å]	2.790	2.790
Number of reflections	43634	4164
<I/σ(I)>	22.77
Completeness [%]	99.9	96.61
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Lithium sulfate, Magnesium sulfate, Manganese sulfate, Tris.