2XN7

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.4		20% PEG3350, PH 5.4

Crystal Properties
Matthews coefficient	Solvent content
2.35	48

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	1.43	1.51	99.2	0.07	8.5	3.5		72973		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	1.43	1.51	99.8		0.49	2	3.4

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2RIV	1.43	87.01	72973	3863	98.98	0.19982	0.19884	0.21807	RANDOM	21.881

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			1.13		-0.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.736
r_dihedral_angle_3_deg	11.611
r_dihedral_angle_4_deg	10.518
r_dihedral_angle_1_deg	5.56
r_scangle_it	2.887
r_scbond_it	1.844
r_angle_refined_deg	1.275
r_mcangle_it	1.153
r_angle_other_deg	0.804
r_mcbond_it	0.605

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.736
r_dihedral_angle_3_deg	11.611
r_dihedral_angle_4_deg	10.518
r_dihedral_angle_1_deg	5.56
r_scangle_it	2.887
r_scbond_it	1.844
r_angle_refined_deg	1.275
r_mcangle_it	1.153
r_angle_other_deg	0.804
r_mcbond_it	0.605
r_mcbond_other	0.148
r_chiral_restr	0.069
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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