Experiment: 2J08

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		50 MM TRIS-HCL, PH 8.5, 1.0 M NH4H2PO4, 11.8 MG/ML PROTEIN. CRYSTAL WAS SOAKED WITH 0.1 MM FMN FOR 90 MIN PRIOR TO FREEZING.

Crystal Properties
Matthews coefficient	Solvent content
2.57	51.71

Symmetry
Space Group	P 61 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	OSMIC MIRRORS	2003-12-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR591

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	2.6	24.4	91.5	0.14	10.9	2.2		19019		-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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1IQR	2.61	24.32	14393	771	91.6	0.167	0.163	0.16	0.256	0.25	RANDOM	26.44

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]
0.09	0.04		0.09		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.321
r_dihedral_angle_4_deg	21.861
r_dihedral_angle_3_deg	21.169
r_dihedral_angle_1_deg	9.06
r_scangle_it	8.629
r_scbond_it	6.521
r_mcangle_it	3.897
r_mcbond_it	2.621
r_angle_refined_deg	2.281
r_nbtor_refined	0.334

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.321
r_dihedral_angle_4_deg	21.861
r_dihedral_angle_3_deg	21.169
r_dihedral_angle_1_deg	9.06
r_scangle_it	8.629
r_scbond_it	6.521
r_mcangle_it	3.897
r_mcbond_it	2.621
r_angle_refined_deg	2.281
r_nbtor_refined	0.334
r_symmetry_vdw_refined	0.279
r_nbd_refined	0.264
r_xyhbond_nbd_refined	0.216
r_chiral_restr	0.191
r_symmetry_hbond_refined	0.142
r_gen_planes_refined	0.026
r_bond_refined_d	0.025
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