2VSM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6		18% ISOPROPANOL, 18% PEG 3350 AND 0.1 M TRI-CITRATE BUFFER PH 5.6

Crystal Properties
Matthews coefficient	Solvent content
2.3	46

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	77.2	CCD	ADSC CCD	MIRRORS	2006-12-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.8	30	98.9	0.09	15	6.9		55159		-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	1.8	1.86	90.4		0.52	2.3	5.5

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 1NUK AND 1V3E	1.8	30	52300	2800	98.8	0.154	0.152	0.198	RANDOM	11.79

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]
0.14			0.02		-0.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.58
r_dihedral_angle_4_deg	13.405
r_dihedral_angle_1_deg	12.687
r_dihedral_angle_3_deg	12.266
r_scangle_it	7
r_scbond_it	5.178
r_mcangle_it	3.58
r_mcbond_it	3.2
r_angle_refined_deg	1.532
r_angle_other_deg	0.939

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.58
r_dihedral_angle_4_deg	13.405
r_dihedral_angle_1_deg	12.687
r_dihedral_angle_3_deg	12.266
r_scangle_it	7
r_scbond_it	5.178
r_mcangle_it	3.58
r_mcbond_it	3.2
r_angle_refined_deg	1.532
r_angle_other_deg	0.939
r_symmetry_vdw_other	0.211
r_symmetry_hbond_refined	0.202
r_xyhbond_nbd_refined	0.195
r_nbd_other	0.193
r_chiral_restr	0.192
r_nbd_refined	0.19
r_nbtor_refined	0.175
r_symmetry_vdw_refined	0.159
r_nbtor_other	0.094
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
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