1NX3

Calpain Domain VI in Complex with the Inhibitor PD150606

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	103
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	78.578, 78.578, 77.891
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	100.000 - 2.450
R-factor	0.21
Rwork	0.210
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007 *
RMSD bond angle	1.094 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	100.000
High resolution limit [Å]	2.450 *
Rmerge	0.081
Number of reflections	10626
<I/σ(I)>	15.8
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			PEG 6000, BME, EDTA, CaCl2, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium cacodylate	50 (mM)	pH5.5-6.7
2	1	reservoir	PEG6000	23 (%(w/v))
3	1	reservoir	beta-mercaptoethanol	5 (mM)
4	1	reservoir	EDTA	2 (mM)
5	1	reservoir		2 (mM)
6	1	drop	protein	15 (mg/ml)