2BDZ

Mexicain from Jacaratia mexicana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER
Temperature [K]	100
Detector technology	CCD
Collection date	2003-09-26
Detector	Nonius Kappa CCD
Spacegroup name	P 1 21 1
Unit cell lengths	57.356, 90.454, 80.391
Unit cell angles	90.00, 92.64, 90.00

Refinement procedure

Resolution	40.800 - 2.100
Rwork	0.177
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	The initial model was calculated using the SWISS-MODEL server using ProModII for modelling and GROMOS96 for energy minimization (Schwede et al. 2000). Initial models pdb I.Ds.: 1yal 1gec 1ppo 1meg and 1pci
RMSD bond length	0.012
RMSD bond angle	1.092
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (refmac_5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.800	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.095	0.296
Number of reflections	47249
<I/σ(I)>	17.271	3.495
Completeness [%]	99.3	97.1
Redundancy	5.9	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10	293	20 % (w/v) PEGl 6000, 0.1 M citrate, 15 % (v/v) ethanolamine, pH 10.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K