Experiment: 5A1J

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		0.2M SODIUM NITRATE, 0.1M BIS TRIS PROPANE PH 7.5, 20% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.2	43

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	100	PIXEL	DECTRIS PILATUS 6M		2011-12-18	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	1.61	44.96	99.5	0.05	18.3	5.7		204289		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	1.61	1.65	94.9		0.42	2.2	3

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 2CHU	1.6	33.65	34006	1773	97.75	0.2666	0.26422	0.31242	RANDOM	20.566

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]
-7.83			1.39		6.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.219
r_dihedral_angle_3_deg	19.736
r_dihedral_angle_4_deg	8.236
r_dihedral_angle_1_deg	7.343
r_angle_refined_deg	2.37
r_mcangle_it	2.157
r_mcbond_it	1.549
r_mcbond_other	1.549
r_scbond_it	1.459
r_angle_other_deg	1.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.219
r_dihedral_angle_3_deg	19.736
r_dihedral_angle_4_deg	8.236
r_dihedral_angle_1_deg	7.343
r_angle_refined_deg	2.37
r_mcangle_it	2.157
r_mcbond_it	1.549
r_mcbond_other	1.549
r_scbond_it	1.459
r_angle_other_deg	1.07
r_chiral_restr	0.132
r_bond_refined_d	0.02
r_gen_planes_refined	0.012
r_gen_planes_other	0.003
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