3PYA

Crystal structure of ent-copalyl diphosphate synthase from Arabidopsis thaliana in complex with (S)-15-aza-14,15-dihydrogeranylgeranyl thiolodiphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	51.316, 114.314, 129.412
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.359 - 2.250
R-factor	0.1756
Rwork	0.172
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p5p
RMSD bond length	0.005
RMSD bond angle	0.868
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((PHASER))
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.120	0.780
Number of reflections	38730
<I/σ(I)>	11.049	2.048
Completeness [%]	99.4	99.1
Redundancy		4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	288	100 mM sodium citrate (pH 5.4), 30 % polyethylene glycol 400, 200 mM KH2PO4, VAPOR DIFFUSION, SITTING DROP, temperature 288K