3VAT

Crystal structure of DNPEP, ZnMg form

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	2011-07-29
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97949
Spacegroup name	F 4 3 2
Unit cell lengths	244.269, 244.269, 244.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.650 - 2.100
R-factor	0.17165
Rwork	0.170
R-free	0.21149
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3var
RMSD bond length	0.018
RMSD bond angle	1.883
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.210
High resolution limit [Å]	2.100	2.100
Number of reflections	36800
<I/σ(I)>	11.6	1.73
Completeness [%]	99.8	99.8
Redundancy	5.6	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	281	30% PEG400, 100 mM Tris-HCl, pH 8.5, 0.2 M magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 281K