Experiment: 5A4U

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.1M PCTP (PROPIONIC ACID, CACODYLATE, BIS-TRIS PROPANE SYSTEM, 15% (W/V) PEG 1.5K PH 7.0. PROTEIN AT 10 MG PER ML

Crystal Properties
Matthews coefficient	Solvent content
2.1	42

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	120	PIXEL	DECTRIS PILATUS 6M		2014-10-18	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	2	94.41	100	0.08	17.2	8.1		86285		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	2	2.05	100		0.63	3.3	8

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 1GNW	2	80.38	81894	4311	99.97	0.19935	0.19757	0.23353	RANDOM	32.87

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]
-1.44			3.38		-1.94

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.298
r_dihedral_angle_4_deg	17.111
r_dihedral_angle_3_deg	13.894
r_dihedral_angle_1_deg	6.358
r_mcangle_it	3.924
r_scbond_it	3.71
r_mcbond_it	2.961
r_mcbond_other	2.96
r_angle_other_deg	1.919
r_angle_refined_deg	1.849

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.298
r_dihedral_angle_4_deg	17.111
r_dihedral_angle_3_deg	13.894
r_dihedral_angle_1_deg	6.358
r_mcangle_it	3.924
r_scbond_it	3.71
r_mcbond_it	2.961
r_mcbond_other	2.96
r_angle_other_deg	1.919
r_angle_refined_deg	1.849
r_chiral_restr	0.107
r_bond_refined_d	0.017
r_gen_planes_refined	0.013
r_bond_other_d	0.012
r_gen_planes_other	0.01
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