1NUG

Role of Calcium Ions in the Activation and Activity of the Transglutaminase 3 Enzyme (2 calciums, 1 Mg, inactive form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-08-22
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	57.510, 66.810, 116.530
Unit cell angles	97.24, 90.28, 98.36

Refinement procedure

Resolution	25.000 * - 2.400
Rwork	0.194
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l9n
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000 *	2.550
High resolution limit [Å]	2.400	2.400
Total number of observations	495285 *
Number of reflections	65766
Completeness [%]	98.3 *	97.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	21 *	100 mM NaCl, 100 mM NaHEPES (pH 7.5) 4-8% Peg 4K, VAPOR DIFFUSION, HANGING DROP, temperature 288K
1	VAPOR DIFFUSION, HANGING DROP	8 *	21 *	100 mM NaCl, 100 mM NaHEPES (pH 7.5) 4-8% Peg 4K, VAPOR DIFFUSION, HANGING DROP, temperature 288K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
10	1	reservoir	sodium HEPES	100 (mM)	pH7.5
11	1	reservoir	PEG4000	4-8 (%(w/v))
2	1	drop	beta-octylglucoside	0.1 (mM)
3	1	drop	Tris-HCl	20 (mM)	pH8.0
4	1	drop	EDTA	1 (mM)
5	1	drop		125 (mM)
6	1	drop		0.5 (mM)
7	1	drop		1.5 (mM)
8	1	drop	ATP	1 (mM)
9	1	reservoir		100 (mM)