Experiment: 2V9N

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.9		25% (V/V) 1,2-PROPANEDIOL, 10% (V/V) GLYCEROL, 5% (W/V) PEG 3000, PHOSPHATE-CITRATE BUFFER (0.1M, PH 4.2)

Crystal Properties
Matthews coefficient	Solvent content
3.2	61

Symmetry
Space Group	C 1 2 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		2003-10-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

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	1.4	51	91	0.08	7.25	2.3		268317		2.88

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	1.4		94.4		0.34	2.88	2.2

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 1OJR	1.4	51.03	249534	18783	91.2	0.167	0.166	0.187	RANDOM	7.11

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		-0.1	-0.08		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.898
r_dihedral_angle_4_deg	14.535
r_dihedral_angle_3_deg	12.866
r_dihedral_angle_1_deg	5.297
r_scangle_it	1.917
r_scbond_it	1.34
r_angle_refined_deg	1.175
r_angle_other_deg	0.878
r_mcangle_it	0.843
r_mcbond_it	0.589

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.898
r_dihedral_angle_4_deg	14.535
r_dihedral_angle_3_deg	12.866
r_dihedral_angle_1_deg	5.297
r_scangle_it	1.917
r_scbond_it	1.34
r_angle_refined_deg	1.175
r_angle_other_deg	0.878
r_mcangle_it	0.843
r_mcbond_it	0.589
r_symmetry_vdw_refined	0.48
r_symmetry_vdw_other	0.281
r_symmetry_hbond_refined	0.269
r_nbd_refined	0.227
r_nbd_other	0.185
r_nbtor_refined	0.178
r_xyhbond_nbd_refined	0.125
r_nbtor_other	0.084
r_chiral_restr	0.063
r_bond_refined_d	0.008
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_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