2RH6

Structure of Xac NPP for evaluation of refinement methodology

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-18
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	66.049, 78.620, 129.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.900 - 1.450
R-factor	0.18675
Rwork	0.185
R-free	0.21063
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2gsn
RMSD bond length	0.009
RMSD bond angle	1.294
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.400
Rmerge	0.136
Number of reflections	110794
Completeness [%]	87.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.1M Bis-Tris HCl, 19% PEG 3350, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K