2V9D

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		100MM BIS-TRIS PH 5.5, 200MM MGCL2, 12% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.44

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	ADSC CCD		2006-12-04	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	0.9794 , 0.9796 , 0.9762	ESRF	ID14-4

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	2.15	50	99.9	0.06	19	7.5		67391		-3

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	2.15	2.23	99.7		0.14		7.4

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	MAD	THROUGHOUT	NONE	2.15	36.35	63872	3466	99.7	0.168	0.166	0.218	RANDOM	15.53

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.185
r_dihedral_angle_4_deg	19.738
r_dihedral_angle_3_deg	15.33
r_dihedral_angle_1_deg	10.653
r_scangle_it	3.808
r_scbond_it	2.701
r_angle_refined_deg	1.682
r_mcangle_it	1.358
r_mcbond_it	0.987
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.185
r_dihedral_angle_4_deg	19.738
r_dihedral_angle_3_deg	15.33
r_dihedral_angle_1_deg	10.653
r_scangle_it	3.808
r_scbond_it	2.701
r_angle_refined_deg	1.682
r_mcangle_it	1.358
r_mcbond_it	0.987
r_nbtor_refined	0.303
r_symmetry_vdw_refined	0.241
r_symmetry_hbond_refined	0.225
r_nbd_refined	0.201
r_xyhbond_nbd_refined	0.149
r_chiral_restr	0.128
r_bond_refined_d	0.02
r_gen_planes_refined	0.007
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