1TXX

ACTIVE-SITE VARIANT OF E.COLI THIOREDOXIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	277
Detector technology	AREA DETECTOR
Collection date	1996-12-11
Detector	SIEMENS
Spacegroup name	P 43 21 2
Unit cell lengths	42.530, 42.530, 105.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.171 *
Rwork	0.171
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2trx
RMSD bond length	0.011
RMSD bond angle	2.270
Data reduction software	XSCALIBRE
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	TNT (5D)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.083 *	0.173 *
Total number of observations	37820 *
Number of reflections	5979
<I/σ(I)>	20
Completeness [%]	98.0	95
Redundancy	6.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	293 *	DROPS (6 ML) OF 0.050 M SODIUM SUCCINATE BUFFER, PH 4.2, CONTAINING CVWC THIOREDOXIN (10 MG/ML), METHYL-ETHER PEG2000 (10% W/V) AND CUPRIC ACETATE (1 MM) WERE SUSPENDED OVER 1.0 ML WELLS OF 0.10 M SODIUM SUCCINATE BUFFER, PH 4.2, CONTAINING METHYL-ETHER PEG 2000 (20% W/V) AND CUPRIC ACETATE (2 MM)., VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium succinate	0.050 (M)
2	1	drop	protein	10 (mg/ml)
3	1	drop	mPEG2000	10 (%(w/v))
4	1	drop	copper(II) acetate	1 (mM)
5	1	reservoir	sodium succinate	0.10 (M)
6	1	reservoir	mPEG2000	20 (%(w/v))
7	1	reservoir	copper(II) acetate	2 (mg/ml)