2C3K

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
2.49	50.25

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	CCD	MARRESEARCH		2004-04-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	30	96.7	0.09	12.7	4		9736		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	2.6	2.67	87.1		0.39	2.6	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 1IA8	2.6	30	8930	447	96.7	0.202	0.198	0.28	RANDOM	59.15

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]
-2.76		-0.99	-1.29		3.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	23.274
r_dihedral_angle_3_deg	23.168
r_dihedral_angle_1_deg	7.247
r_scangle_it	4.211
r_scbond_it	2.663
r_mcangle_it	1.844
r_angle_refined_deg	1.645
r_mcbond_it	0.977
r_symmetry_hbond_refined	0.783
r_nbd_refined	0.213

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_4_deg	23.274
r_dihedral_angle_3_deg	23.168
r_dihedral_angle_1_deg	7.247
r_scangle_it	4.211
r_scbond_it	2.663
r_mcangle_it	1.844
r_angle_refined_deg	1.645
r_mcbond_it	0.977
r_symmetry_hbond_refined	0.783
r_nbd_refined	0.213
r_symmetry_vdw_refined	0.188
r_xyhbond_nbd_refined	0.16
r_chiral_restr	0.118
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
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