2PS5

N225D Trichodiene Synthase: Complex With Mg and Pyrophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00001
Spacegroup name	P 31 2 1
Unit cell lengths	122.226, 122.226, 151.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.100
Rwork	0.224
R-free	0.24800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1jfg
RMSD bond length	0.006
RMSD bond angle	1.120
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.117	0.465
Number of reflections	76255
<I/σ(I)>	9.4	2.2
Completeness [%]	99.7	100
Redundancy	4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	PEG 8000, SODIUM HEPES, CALCIUM CHLORIDE, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K