2V28

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		1.6-1.8 M AMMONIUM SULFATE 100 MM NACL 20 MM NAHEPES PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.15	50.19

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	IMAGE PLATE	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM1A		ESRF	BM1A

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	1.95	45	97.6	0.11	7	2.4		42547			17.06

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	1.95	2.06	96.8		0.51	2.4	2.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	OTHER	THROUGHOUT	1.95	20	40310	2173	97.5	0.201	0.198	0.265	RANDOM	23.24

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]
0.89		0.58	-1.2		0.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.083
r_dihedral_angle_4_deg	20.638
r_dihedral_angle_3_deg	14.645
r_dihedral_angle_1_deg	5.855
r_scangle_it	2.558
r_scbond_it	1.728
r_angle_refined_deg	1.337
r_mcangle_it	1.145
r_mcbond_it	0.69
r_nbtor_refined	0.305

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.083
r_dihedral_angle_4_deg	20.638
r_dihedral_angle_3_deg	14.645
r_dihedral_angle_1_deg	5.855
r_scangle_it	2.558
r_scbond_it	1.728
r_angle_refined_deg	1.337
r_mcangle_it	1.145
r_mcbond_it	0.69
r_nbtor_refined	0.305
r_nbd_refined	0.208
r_xyhbond_nbd_refined	0.181
r_symmetry_vdw_refined	0.161
r_symmetry_hbond_refined	0.157
r_chiral_restr	0.097
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
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