2IZV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2C9W	PDB ENTRY 2C9W

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP			150 UL SITTING DROP 2M NACL 10% PEK6K

Crystal Properties
Matthews coefficient	Solvent content
3.98	69

Symmetry
Space Group	H 3

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	MIRRORS	2006-06-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	2.55	44.68	99.7	0.13	9.14	2.71		19724		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	2.55	2.65	97.2		0.36	1.98	1.72

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 2C9W	2.55	77.38	18723	1000	99.7	0.175	0.172	0.223	RANDOM	25.83

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]
-1.22	-0.61		-1.22		1.83

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.785
r_dihedral_angle_4_deg	18.092
r_dihedral_angle_3_deg	16.155
r_scangle_it	8.759
r_scbond_it	7.002
r_dihedral_angle_1_deg	6.553
r_mcangle_it	5.295
r_mcbond_it	3.518
r_angle_refined_deg	1.438
r_angle_other_deg	1.006

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.785
r_dihedral_angle_4_deg	18.092
r_dihedral_angle_3_deg	16.155
r_scangle_it	8.759
r_scbond_it	7.002
r_dihedral_angle_1_deg	6.553
r_mcangle_it	5.295
r_mcbond_it	3.518
r_angle_refined_deg	1.438
r_angle_other_deg	1.006
r_symmetry_vdw_other	0.217
r_nbd_refined	0.2
r_nbd_other	0.19
r_nbtor_refined	0.188
r_symmetry_vdw_refined	0.162
r_xyhbond_nbd_refined	0.159
r_chiral_restr	0.144
r_symmetry_hbond_refined	0.135
r_nbtor_other	0.089
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
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