1A2M

OXIDIZED DSBA AT 2.7 ANGSTROMS RESOLUTION, CRYSTAL FORM III

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	289
Detector technology	IMAGE PLATE
Collection date	1996-12-10
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 21 21 2
Unit cell lengths	89.380, 83.800, 58.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.700
R-factor	0.261
Rwork	0.261
R-free	0.30800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.004
RMSD bond angle	23.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.083 *	0.298 *
Total number of observations	43081 *
Number of reflections	10864 *
<I/σ(I)>	7	2.2
Completeness [%]	86.1 *	69.9 *
Redundancy	2	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5 *	21 *	Martin, J.L., (1993) J.Mol.Biol., 230, 1097. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	20-25 (%(w/v))
2	1	reservoir	MPD	1 (%)
3	1	reservoir	cacodylate	0.1 (M)
4	1	drop	MPD	0.5 (%)
5	1	drop	PEG8000	10-12.5 (%(w/v))
6	1	drop	cacodylate	0.05 (M)
7	1	drop	DsbA	11 (mg/ml)