1UMP

GEOMETRY OF TRITERPENE CONVERSION TO PENTACARBOCYCLIC HOPENE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Spacegroup name	P 32 2 1
Unit cell lengths	139.144, 139.144, 240.699
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.730 - 2.130
R-factor	0.187
Rwork	0.186
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gsz
RMSD bond length	0.013
RMSD bond angle	1.300 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.190
High resolution limit [Å]	2.130	2.130
Rmerge	0.052	0.285
Number of reflections	149921	11956 *
<I/σ(I)>	18.2	4.9
Completeness [%]	99.4	99.9
Redundancy	5.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	20.5 *	HANGING DROP WITH 5-8 MG/ML PROTEIN,0.3 PERCENT (W/V) N-OCTYL-TETRAOXYETHYLENE, 50 MM SODIUM CITRATE (PH 4.8), 50 MM SODIUM CHLORIDE, 6...16 PERCENT (V/V) PEG-600 AND 1.5 MOLAR EXCESS (IN RESPECT TO PROTEIN) 2-AZASQUALENE IN THE STARTING DROPLET. RESERVOIR CONTAINED 100 MM SODIUM CITRATE (PH 4.8), 100 MM SODIUM CHLORIDE, 6-16 PERCENT (V/V) PEG-600.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	13 (mg/ml)
2	1	reservoir	sodium cirtate	100 (mM)	pH4.8
3	1	reservoir		100 (mM)
4	1	reservoir	PEG600	6-16 (%(v/v))