Experiment: 4EDX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.3	300	PEG 3350, zinc acetate, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 300K

Crystal Properties
Matthews coefficient	Solvent content
2.48	50.38

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	ADSC QUANTUM 315		2006-07-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	1.0	SSRL	BL11-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.5	50	96	0.067	13	2.5	38098	38098		-2	57

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.5	30.49	37866	37866	1015	100	0.20932	0.20932	0.20804	0.2579	RANDOM	52.337

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
2.14	0.45	1.74	-0.19	-0.07	-1.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.165
r_mcangle_it	3.669
r_scangle_it	3.547
r_scbond_it	2.323
r_mcbond_it	2.196
r_angle_refined_deg	1.116
r_angle_other_deg	0.768
r_symmetry_vdw_other	0.22
r_nbd_other	0.217
r_symmetry_hbond_refined	0.214

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.165
r_mcangle_it	3.669
r_scangle_it	3.547
r_scbond_it	2.323
r_mcbond_it	2.196
r_angle_refined_deg	1.116
r_angle_other_deg	0.768
r_symmetry_vdw_other	0.22
r_nbd_other	0.217
r_symmetry_hbond_refined	0.214
r_nbd_refined	0.169
r_xyhbond_nbd_refined	0.155
r_symmetry_vdw_refined	0.104
r_nbtor_other	0.082
r_chiral_restr	0.07
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded