Experiment: 3ZU1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1EV3	PDB ENTRY 1EV3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		100MM HEPES, 300MM NA-CITRATE, 24% 2-PROPANOL PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.14	40

Symmetry
Space Group	H 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2008-12-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-3		MAX II	I911-3

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.6	40	90.5	0.04	11.3	2.07		22850

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.65	84.8		0.45	1.7	1.65

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1EV3	1.6	21.88	11270	1249	99.2	0.17	0.165	0.214	RANDOM	33.54

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]
-1.4	-0.7		-1.4		2.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.194
r_dihedral_angle_3_deg	13.446
r_dihedral_angle_1_deg	5.977
r_scangle_it	4.603
r_dihedral_angle_4_deg	4.425
r_scbond_it	3.162
r_mcangle_it	2.036
r_angle_refined_deg	1.947
r_mcbond_it	1.23
r_angle_other_deg	1.017

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.194
r_dihedral_angle_3_deg	13.446
r_dihedral_angle_1_deg	5.977
r_scangle_it	4.603
r_dihedral_angle_4_deg	4.425
r_scbond_it	3.162
r_mcangle_it	2.036
r_angle_refined_deg	1.947
r_mcbond_it	1.23
r_angle_other_deg	1.017
r_mcbond_other	0.39
r_chiral_restr	0.133
r_bond_refined_d	0.023
r_gen_planes_refined	0.01
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded