2HCH

N-Domain Of Grp94 In Complex With the Novel Ligand N-(2-amino)ethyl Carboxyamido Adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-12-22
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	65.660, 84.770, 94.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.460 - 2.300
Rwork	0.220
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gqp
RMSD bond length	0.006
RMSD bond angle	1.200
Phasing software	CNS (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	24146
<I/σ(I)>	16.6	5.47
Completeness [%]	99.9	99.2
Redundancy		6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	291	100 mM Tris pH 7.6 34% PEG 400 25 mM MgCl2 2.5uL ligand per 50 protein for final conc 5mM stock NEaCA 115mM in 10mM Tris 100mM NaCl 1mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 291K