Experiment: 4XIY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1NP3	PDB entry 1NP3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5		0.25 M NaCl, 28 % PEG3350 and 0.1 M Bis-Tris, pH 5.5, strictly anaerobic

Crystal Properties
Matthews coefficient	Solvent content
3.6	65.83

Symmetry
Space Group	P 21 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2012-05-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0000, 1.7448	SLS	X06SA

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	2.5	82.76	99.5	0.092	10.9	3.5		72509

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	2.5	2.64	99.9		0.513	2.6	3.6

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 1NP3	2.5	55.79	68666	3656	99.2	0.19646	0.19392	0.24377	RANDOM	47.799

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	8.146
r_long_range_B_other	8.146
r_scangle_other	6.203
r_mcangle_it	5.639
r_mcangle_other	5.639
r_scbond_it	3.963
r_scbond_other	3.963
r_mcbond_it	3.771
r_mcbond_other	3.767
r_angle_refined_deg	1.72

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	8.146
r_long_range_B_other	8.146
r_scangle_other	6.203
r_mcangle_it	5.639
r_mcangle_other	5.639
r_scbond_it	3.963
r_scbond_other	3.963
r_mcbond_it	3.771
r_mcbond_other	3.767
r_angle_refined_deg	1.72
r_angle_other_deg	1.655
r_chiral_restr	0.091
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d	0.005
r_gen_planes_other	0.001
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded