1NME

Structure of Casp-3 with tethered salicylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-05-12
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	69.488, 83.598, 95.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.17553
Rwork	0.172
R-free	0.20500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cp3
RMSD bond length	0.010
RMSD bond angle	1.240
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.600
Rmerge	0.043 *
Number of reflections	37098
<I/σ(I)>	15.4
Completeness [%]	95.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5 *	20 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5-10 (mg/ml)
2	1	drop	Tris	10 (mM)	pH8.5
3	1	reservoir	sodium citrate	100 (mM)	pH5.9
4	1	reservoir	glycerol	4 (%(v/v))
5	1	reservoir	PEG6000	10-20 (%(w/v))
6	1	reservoir	dithiothreitol	10 (mM)