3CIX

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3CIW	PDB ENTRY 3CIW

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	PEG4000 35%, 100mM TrisHCl, pH8.5, 100mM LiSO4, 3mM CHAPS, 20mg/mL Protein, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.87

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4		2006-07-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.933	ESRF	ID14-1

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	1.7	58.52	95.8	0.076	15.9	6.6		37499			17.9

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	1.7	1.79	77.4		0.413	3.4	5.2	4270

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 3CIW	1.7	32.87	35563	1893	95.35	0.14834	0.1462	0.18865	RANDOM	13.913

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]
0.92			0.02		-0.94

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.602
r_dihedral_angle_4_deg	13.636
r_dihedral_angle_1_deg	12.242
r_dihedral_angle_3_deg	11.999
r_sphericity_free	5.854
r_scangle_it	3.541
r_scbond_it	2.5
r_sphericity_bonded	2.482
r_rigid_bond_restr	2.137
r_angle_refined_deg	1.746

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.602
r_dihedral_angle_4_deg	13.636
r_dihedral_angle_1_deg	12.242
r_dihedral_angle_3_deg	11.999
r_sphericity_free	5.854
r_scangle_it	3.541
r_scbond_it	2.5
r_sphericity_bonded	2.482
r_rigid_bond_restr	2.137
r_angle_refined_deg	1.746
r_mcangle_it	1.65
r_mcbond_it	1.2
r_angle_other_deg	0.998
r_mcbond_other	0.462
r_symmetry_vdw_refined	0.313
r_symmetry_vdw_other	0.25
r_nbd_refined	0.216
r_nbd_other	0.207
r_symmetry_hbond_refined	0.2
r_xyhbond_nbd_refined	0.184
r_nbtor_refined	0.173
r_chiral_restr	0.114
r_nbtor_other	0.084
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_bond_other_d	0.002
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