1BQ7

DSBA MUTANT P151A, ROLE OF THE CIS-PROLINE IN THE ACTIVE SITE OF DSBA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LURE BEAMLINE DW32
Synchrotron site	LURE
Beamline	DW32
Temperature [K]	289
Collection date	1997-07-15
Spacegroup name	P 1 21 1
Unit cell lengths	64.900, 190.700, 67.100
Unit cell angles	90.00, 111.90, 90.00

Refinement procedure

Resolution	10.000 - 2.800
R-factor	0.218
Rwork	0.218
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fvk
RMSD bond length	0.011
RMSD bond angle	22.400 *
Phasing software	AMoRE
Refinement software	X-PLOR (3.10)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.078	0.475
Total number of observations	117916 *
Number of reflections	31364
<I/σ(I)>	13.3	2.3
Completeness [%]	84.6	87.9 *
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	21 *	25% PEG 8,000 100 MM NACL 100 MM SODIUM CACODYLATE, PH 6.5 10% DMSO DIFFUSION VAPOR AT ROOM TEMPERATURE, SEEDING

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)