Experiment: 2J1N

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2OMF	PDB ENTRY 2OMF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				25 MG/ML OMPC IN 25 MM TRIS-HCL (PH 8.0), 0.5 M NACL, 1.8 % (W/W) N-OCTYL-2- HYDROXYETHYLSULFOXIDE (C8HESO), 0.3 % (V/V) OCTYL-POLYOXYETHYLENE (OCTYL-POE) WERE EQUILIBRATED AGAINST A RESERVOIR SOLUTION CONTAINING 25 MM TRIS-HCL (PH 8.0), 0.5 M NACL AND 28% PEG2000.

Crystal Properties
Matthews coefficient	Solvent content
3.3	63

Symmetry
Space Group	P 21 21 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	MARRESEARCH		1998-11-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID13		ESRF	ID13

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	1.97	35.85	85	0.11	7.67	3.06		88072		-10

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	1.97	1.98	85.5		0.29	3.55	3.01

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 2OMF	2	30	85458	4425	84.5	0.18	0.18	0.214	RANDOM	9.6

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]
1.29			-0.82		-0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.187
r_dihedral_angle_4_deg	14.7
r_dihedral_angle_3_deg	12.397
r_dihedral_angle_1_deg	6.035
r_scangle_it	3.085
r_scbond_it	2.144
r_mcangle_it	1.265
r_angle_refined_deg	1.178
r_mcbond_it	0.815
r_angle_other_deg	0.788

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.187
r_dihedral_angle_4_deg	14.7
r_dihedral_angle_3_deg	12.397
r_dihedral_angle_1_deg	6.035
r_scangle_it	3.085
r_scbond_it	2.144
r_mcangle_it	1.265
r_angle_refined_deg	1.178
r_mcbond_it	0.815
r_angle_other_deg	0.788
r_symmetry_vdw_refined	0.234
r_nbd_other	0.189
r_mcbond_other	0.186
r_nbtor_refined	0.183
r_nbd_refined	0.179
r_symmetry_vdw_other	0.153
r_xyhbond_nbd_refined	0.146
r_symmetry_hbond_refined	0.139
r_nbtor_other	0.083
r_chiral_restr	0.078
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
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_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