Experiment: 5A4W

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		0.1 M PTPC (PROPIONIC ACID, CACODYLATE, BIS-TRIS PROPANE SYSTEM), 15% PEG 1.5K; 10 MG PER ML PROTEIN, pH 7

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 2M		2014-05-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1		Diamond	I04-1

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	2.25	59.09	100	0.09	16.5	6.8		60022		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	2.25	2.31	100		0.72	3.2	7.1

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	2.25	59.09	57023	2935	99.95	0.20895	0.20724	0.24195	RANDOM	38.915

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]
-1.08			5.17		-4.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.105
r_dihedral_angle_4_deg	18.238
r_dihedral_angle_3_deg	14.155
r_dihedral_angle_1_deg	6.32
r_mcangle_it	4.399
r_scbond_it	3.4
r_mcbond_it	3.01
r_mcbond_other	3.01
r_angle_refined_deg	1.73
r_angle_other_deg	1.649

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.105
r_dihedral_angle_4_deg	18.238
r_dihedral_angle_3_deg	14.155
r_dihedral_angle_1_deg	6.32
r_mcangle_it	4.399
r_scbond_it	3.4
r_mcbond_it	3.01
r_mcbond_other	3.01
r_angle_refined_deg	1.73
r_angle_other_deg	1.649
r_chiral_restr	0.093
r_bond_refined_d	0.013
r_bond_other_d	0.01
r_gen_planes_refined	0.01
r_gen_planes_other	0.009
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