1A2J

OXIDIZED DSBA CRYSTAL FORM II

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	289
Detector technology	IMAGE PLATE
Collection date	1995-10-10
Detector	RIGAKU
Spacegroup name	P 1 21 1
Unit cell lengths	38.520, 51.380, 42.500
Unit cell angles	90.00, 103.08, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.182
Rwork	0.182
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.005
RMSD bond angle	22.400 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.046	0.153
Total number of observations	38303 *
Number of reflections	10434 *
<I/σ(I)>	16	7.4
Completeness [%]	94.2	81.6
Redundancy	3.8	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5		27% PEG 4K IN 0.1M ACETATE BUFFER PH 5.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	40 (mg/ml)
2	1	reservoir	PEG4000	27 (%)
3	1	reservoir	acetate	0.1 (M)