Experiment: 2JEM

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		10% W/V PEG4000, 0.05 M MGCL2, 0.1 M BIS-TRIS, PH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.4	48

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	120	IMAGE PLATE	MARRESEARCH	MULTILAYER		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	1.78	20	94.3	0.04	27.7	4.1		44098

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	1.78	1.82	81.5		0.25	4.1	3

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 1NLR	1.78	64.55	42703	1372	94.4	0.156	0.155	0.2	RANDOM	16.21

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]
-0.02		-0.07	0.77		-0.79

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.342
r_dihedral_angle_3_deg	12.012
r_dihedral_angle_4_deg	9.471
r_dihedral_angle_1_deg	7.08
r_scangle_it	2.698
r_scbond_it	1.893
r_angle_refined_deg	1.36
r_mcangle_it	1.196
r_mcbond_it	0.77
r_nbtor_refined	0.304

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.342
r_dihedral_angle_3_deg	12.012
r_dihedral_angle_4_deg	9.471
r_dihedral_angle_1_deg	7.08
r_scangle_it	2.698
r_scbond_it	1.893
r_angle_refined_deg	1.36
r_mcangle_it	1.196
r_mcbond_it	0.77
r_nbtor_refined	0.304
r_nbd_refined	0.199
r_symmetry_vdw_refined	0.191
r_xyhbond_nbd_refined	0.127
r_symmetry_hbond_refined	0.124
r_chiral_restr	0.103
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
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