4CP3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1R2B	PDB ENTRY 1R2B

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5		20% PEG 6000, 100MM SODIUM CITRATE, PH 5.

Crystal Properties
Matthews coefficient	Solvent content
1.99	38.17

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	PIXEL	DECTRIS PILATUS 6M		2012-08-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24		Diamond	I24

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	2.3	39.82	97	0.108	9.8	3		9168		4.1

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	2.3	2.38	97		0.518	4.1	2.9

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 1R2B	2.3	57.92	9168	466	97.13	0.20193	0.19877	0.26875	RANDOM	29.366

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]
1.85		-0.01	-0.11		-1.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.034
r_dihedral_angle_4_deg	19.575
r_dihedral_angle_3_deg	17.089
r_dihedral_angle_1_deg	6.623
r_mcangle_it	3.032
r_scbond_it	2.594
r_angle_refined_deg	1.875
r_mcbond_it	1.848
r_mcbond_other	1.84
r_angle_other_deg	0.863

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.034
r_dihedral_angle_4_deg	19.575
r_dihedral_angle_3_deg	17.089
r_dihedral_angle_1_deg	6.623
r_mcangle_it	3.032
r_scbond_it	2.594
r_angle_refined_deg	1.875
r_mcbond_it	1.848
r_mcbond_other	1.84
r_angle_other_deg	0.863
r_chiral_restr	0.171
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_gen_planes_other	0.002
r_bond_other_d	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_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded