4CQR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4BGW	PDB ENTRY 4BGW

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.1 M HEPES/MOPS PH 7.0, 0.05 M MGCL2, 28-30% PEG 550 MME, SEEDED WITH CRUSHED WILD-TYPE VN1194 HA CRYSTALS.

Crystal Properties
Matthews coefficient	Solvent content
3.74	67

Symmetry
Space Group	H 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD			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	2.45	40.81	99.5	0.07	10.5	5.3		33089		2.1

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	2.45	2.58	99.5		0.62	2.1	5.3

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 4BGW	2.45	150.45	31397	1671	99.17	0.20197	0.20025	0.23486	RANDOM	88.757

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]
3.16	1.58		3.16		-10.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.135
r_dihedral_angle_4_deg	15.544
r_dihedral_angle_3_deg	14.597
r_dihedral_angle_1_deg	5.477
r_scbond_it	2.763
r_mcangle_it	2.62
r_mcbond_it	1.581
r_mcbond_other	1.577
r_angle_refined_deg	1.092
r_angle_other_deg	0.771

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.135
r_dihedral_angle_4_deg	15.544
r_dihedral_angle_3_deg	14.597
r_dihedral_angle_1_deg	5.477
r_scbond_it	2.763
r_mcangle_it	2.62
r_mcbond_it	1.581
r_mcbond_other	1.577
r_angle_refined_deg	1.092
r_angle_other_deg	0.771
r_chiral_restr	0.101
r_bond_refined_d	0.006
r_gen_planes_refined	0.003
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_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded