1PS1

PENTALENENE SYNTHASE

Experimental procedure

Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	1996-09
Detector	PRINCETON 2K
Spacegroup name	P 63
Unit cell lengths	178.720, 178.720, 56.620
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.600
R-factor	0.198
Rwork	0.198
R-free	0.27300
Structure solution method	MIR
RMSD bond length	0.016
RMSD bond angle	21.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLOMON
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.056 *	0.158 *
Total number of observations	70683 *
Number of reflections	28128
<I/σ(I)>	13.8
Completeness [%]	87.5	57.7
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7		Lesburg, C.A., (1995) Protein Sci., 4, 2436. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	ammonium sulfate	1.4-1.8 (M)
3	1	reservoir	sodium citrate	1.0-1.4 (M)
4	1	reservoir	potassium phosphate	0.8-1.8 (M)