Experiment: 4ADU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2NV1	PDB ENTRY 2NV1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		0.1 M BICINE PH 8.5, 1.6 M LICL

Crystal Properties
Matthews coefficient	Solvent content
2.4	54

Symmetry
Space Group	H 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD		2010-07-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	2.44	50	99.8	0.07	14.6	6.1		22508

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	2.44	2.48	97.8		0.44	2.3	5.4

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 2NV1	2.44	50	22508	1212	99.81	0.19629	0.19335	0.25	RANDOM	39.485

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]
-1.54	-0.77		-1.54		2.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.92
r_dihedral_angle_3_deg	16.772
r_dihedral_angle_4_deg	10.959
r_dihedral_angle_1_deg	6.157
r_scangle_it	3.308
r_scbond_it	1.936
r_angle_refined_deg	1.461
r_mcangle_it	1.28
r_angle_other_deg	1.118
r_mcbond_it	0.668

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.92
r_dihedral_angle_3_deg	16.772
r_dihedral_angle_4_deg	10.959
r_dihedral_angle_1_deg	6.157
r_scangle_it	3.308
r_scbond_it	1.936
r_angle_refined_deg	1.461
r_mcangle_it	1.28
r_angle_other_deg	1.118
r_mcbond_it	0.668
r_mcbond_other	0.095
r_chiral_restr	0.08
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.002
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