1B0C

EVIDENCE OF A COMMON DECAMER IN THREE CRYSTAL STRUCTURES OF BPTI, CRYSTALLIZED FROM THIOCYANATE, CHLORIDE OR SULFATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LURE BEAMLINE DW32
Synchrotron site	LURE
Beamline	DW32
Temperature [K]	297
Detector technology	IMAGE PLATE
Collection date	1997-03-15
Detector	MAR scanner 345 mm plate
Spacegroup name	P 64 2 2
Unit cell lengths	95.470, 95.470, 159.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.000 - 2.800
R-factor	0.198
Rwork	0.198
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pti
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	MOSFLM
Data scaling software	Agrovata
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.000	2.870
High resolution limit [Å]	2.770 *	2.770 *
Rmerge	0.038 *	0.161 *
Total number of observations	107368 *
Number of reflections	11127
<I/σ(I)>	17.2	5.4
Completeness [%]	89.3 *	55.5 *
Redundancy	9.6	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.5	18 *	ACETATE BUFFER PH=4.5 BPTI 60 TO 100 MG/ML NACL 1.6 TO 2 M

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium acetate	50 (mM)
2	1	drop	inhibitor	60-100 (mg/ml)
3	1	drop		1.6-2 (M)