2C3L

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1IA8	PDB ENTRY 1IA8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.47

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	IMAGE PLATE	RIGAKU RAXIS IV	BLUE OSMIC MIRRORS	2003-06-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R

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	2.35	30	95.1	0.09	9.6	2		14217		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	2.35	2.41	82.9		0.35	3.7	1

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 1IA8	2.35	65.94	12875	672	95.3	0.189	0.185	0.279	RANDOM	45.92

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]
-1.27		-1.07	0.44		0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	24.033
r_dihedral_angle_4_deg	21.093
r_dihedral_angle_1_deg	7.805
r_scangle_it	5.41
r_scbond_it	3.593
r_angle_refined_deg	2.289
r_mcangle_it	2.266
r_mcbond_it	1.279
r_symmetry_hbond_refined	0.472
r_symmetry_vdw_refined	0.335

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	24.033
r_dihedral_angle_4_deg	21.093
r_dihedral_angle_1_deg	7.805
r_scangle_it	5.41
r_scbond_it	3.593
r_angle_refined_deg	2.289
r_mcangle_it	2.266
r_mcbond_it	1.279
r_symmetry_hbond_refined	0.472
r_symmetry_vdw_refined	0.335
r_nbd_refined	0.247
r_xyhbond_nbd_refined	0.217
r_chiral_restr	0.177
r_bond_refined_d	0.025
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_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