Experiment: 6HFY

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1V0Z

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	N6 crystals were grown by hanging-drop vapour diffusion against 1:1 20%(w/v) PEG-3350 and 2 microM CaCl2 in 150mM NaCl at 20 degrees celsius, starting with equal volumes of N6 (20mg/ml in saline) and 20% (w/v) PEG 3350 and 2 microM in 1% saline. Microseeding with crystals of native N6 was carried out using a super saturated solution of N6 NA in 20% PEG 3350. Inhibitor complex obtained by soaking N6 crystals in a solution of 20% PEG 3350 in 1% saline (mother liquor) containing 27mM DANA at pH7 for 3 hours at 18 degrees celsius.

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.27

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	CCD	ADSC QUANTUM 4		1999-11-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.98	SSRL	BL9-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.65	20.05	91.4	0.092	8.1	2.2		184006

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.65	1.68	83.2		0.344	2.4	2.2

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	1V0Z	1.65	20.05	174836	9170	91.25	0.1571	0.15565	0.18463	RANDOM	15.836

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]
0.13		-0.03	-0.31		0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.708
r_dihedral_angle_4_deg	17.128
r_dihedral_angle_3_deg	12.689
r_dihedral_angle_1_deg	7.913
r_long_range_B_refined	3.577
r_long_range_B_other	3.577
r_angle_refined_deg	1.768
r_scangle_other	1.733
r_scbond_it	1.119
r_scbond_other	1.118

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.708
r_dihedral_angle_4_deg	17.128
r_dihedral_angle_3_deg	12.689
r_dihedral_angle_1_deg	7.913
r_long_range_B_refined	3.577
r_long_range_B_other	3.577
r_angle_refined_deg	1.768
r_scangle_other	1.733
r_scbond_it	1.119
r_scbond_other	1.118
r_angle_other_deg	1.065
r_mcangle_it	0.815
r_mcangle_other	0.815
r_mcbond_it	0.534
r_mcbond_other	0.534
r_chiral_restr	0.096
r_bond_refined_d	0.016
r_gen_planes_refined	0.012
r_bond_other_d	0.002
r_gen_planes_other	0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded