Experiment: 1O7W

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		AMMONIUM SULPHATE 2M, MES 0.1M, DIOXANE 2-3%, pH 6.00

Crystal Properties
Matthews coefficient	Solvent content
2.56	52

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	TOROIDAL MIRROR	1999-10-15	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	1.9	50	94.4	0.061	10.5	6.3		57814

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	1.9	1.97	96.6		0.233	2.1	4.5

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1NDO	1.9	30	54884	2921	94.4	0.181	0.208	RANDOM	26.01

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]
0.49	0.25		0.49		-0.74

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.034
r_dihedral_angle_1_deg	5.813
r_scangle_it	3.768
r_scbond_it	2.236
r_mcangle_it	1.489
r_angle_refined_deg	1.433
r_angle_other_deg	1.043
r_mcbond_it	0.76
r_nbd_refined	0.212
r_nbd_other	0.201

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.034
r_dihedral_angle_1_deg	5.813
r_scangle_it	3.768
r_scbond_it	2.236
r_mcangle_it	1.489
r_angle_refined_deg	1.433
r_angle_other_deg	1.043
r_mcbond_it	0.76
r_nbd_refined	0.212
r_nbd_other	0.201
r_symmetry_vdw_other	0.201
r_symmetry_vdw_refined	0.181
r_xyhbond_nbd_refined	0.123
r_chiral_restr	0.101
r_symmetry_hbond_refined	0.077
r_bond_refined_d	0.012
r_xyhbond_nbd_other	0.01
r_gen_planes_refined	0.005
r_gen_planes_other	0.003
r_bond_other_d	0.001
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_nbtor_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_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