Experiment: 2NXB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1X0J	pdb entry 1X0J

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.20M KSCN, 0.1M BTPop, 20% PEG3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.65

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2006-10-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.4	50	100	0.084	0.084	10.2	6.1	54074	54074

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.4	1.45	100		0.398	0.398		4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 1X0J	1.4	49.94	54073	51261	2748	99.88	0.16848	0.16761	0.18479	RANDOM	17.171

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]
0.86			-0.29		-0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.037
r_dihedral_angle_4_deg	12.234
r_dihedral_angle_3_deg	11.448
r_dihedral_angle_1_deg	4.921
r_scangle_it	2.489
r_angle_other_deg	2.091
r_scbond_it	1.668
r_angle_refined_deg	1.256
r_mcangle_it	0.962
r_mcbond_it	0.543

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.037
r_dihedral_angle_4_deg	12.234
r_dihedral_angle_3_deg	11.448
r_dihedral_angle_1_deg	4.921
r_scangle_it	2.489
r_angle_other_deg	2.091
r_scbond_it	1.668
r_angle_refined_deg	1.256
r_mcangle_it	0.962
r_mcbond_it	0.543
r_symmetry_vdw_refined	0.254
r_nbd_refined	0.222
r_symmetry_vdw_other	0.199
r_nbtor_refined	0.195
r_nbd_other	0.174
r_symmetry_hbond_refined	0.171
r_mcbond_other	0.159
r_xyhbond_nbd_refined	0.144
r_nbtor_other	0.09
r_chiral_restr	0.071
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1899
Nucleic Acid Atoms
Solvent Atoms	277
Heterogen Atoms	29