6D28

Crystal Structure of the N-domain of the ER Hsp90 chaperone GRP94 in complex with the specific ligand NECA

Replaces:  1QY5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2001-09-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	89.200, 99.180, 63.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.590 - 1.750
R-factor	0.1843
Rwork	0.182
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.152
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.043	0.293
Number of reflections	28627
<I/σ(I)>	20	4.45
Completeness [%]	99.7	97.9
Redundancy	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	291	PEG 400, Magnesium chloride, Tris, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K