Experiment: 2JCS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1OE0	PDB ENTRY 1OE0

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.12 M NAAC,0.1 M MES PH 6.5, 18% MPEG 2000

Crystal Properties
Matthews coefficient	Solvent content
2.82	55.98

Symmetry
Space Group	P 1 21 1

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	MIRROR		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711		MAX II	I711

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	32.28	100	0.09	6.9	3.8		18797		2

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	100		0.31	2.3	3.8

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 1OE0	2.5	32.28	17811	964	100	0.232	0.232	0.242	RANDOM	37.14

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]
-0.81		0.18	-2.56		3.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.208
r_scangle_it	0.96
r_angle_refined_deg	0.885
r_mcangle_it	0.581
r_scbond_it	0.557
r_mcbond_it	0.314
r_symmetry_vdw_refined	0.176
r_nbd_refined	0.158
r_symmetry_hbond_refined	0.14
r_xyhbond_nbd_refined	0.108

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.208
r_scangle_it	0.96
r_angle_refined_deg	0.885
r_mcangle_it	0.581
r_scbond_it	0.557
r_mcbond_it	0.314
r_symmetry_vdw_refined	0.176
r_nbd_refined	0.158
r_symmetry_hbond_refined	0.14
r_xyhbond_nbd_refined	0.108
r_chiral_restr	0.056
r_bond_refined_d	0.006
r_gen_planes_refined	0.002
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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