3VAR

Crystal structure of DNPEP, ZnZn 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)	1.27582
Spacegroup name	F 4 3 2
Unit cell lengths	245.162, 245.162, 245.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.680 - 2.250
R-factor	0.18996
Rwork	0.187
R-free	0.23807
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.680
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXD
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	100.000
High resolution limit [Å]	2.250
Rmerge	0.089
Number of reflections	29272
<I/σ(I)>	12.25
Completeness [%]	96.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	281	20% 1,4-butanediol, 100 mM MES-NaOH, pH 6.0, 0.2 M lithium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 281K