Experiment: 4NGV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	193L	PDB ENTRY 193L

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5	293	Previously de-ionized lysozyme, no buffer added, 0.5 M YbCl3, pH 4.5, Batch crystallization, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.05	39.92

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	295	IMAGE PLATE	MAR scanner 345 mm plate	MIRRORS	2000-12-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LURE BEAMLINE DW32		LURE	DW32

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	1.64	27.26	99.8	0.067	13	5.1		15095			16.9

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	1.64	1.7	100		0.298	3.4	5.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 193L	1.64	55.79	27665	13870	1185	99.68	0.17139	0.17008	0.1861	RANDOM	21.731

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]
0.22			0.22		-0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.355
r_dihedral_angle_3_deg	15.65
r_dihedral_angle_4_deg	9.561
r_dihedral_angle_1_deg	5.393
r_scbond_it	3.771
r_mcangle_it	1.855
r_mcbond_it	1.221
r_mcbond_other	1.22
r_angle_refined_deg	1.049
r_angle_other_deg	0.763

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.355
r_dihedral_angle_3_deg	15.65
r_dihedral_angle_4_deg	9.561
r_dihedral_angle_1_deg	5.393
r_scbond_it	3.771
r_mcangle_it	1.855
r_mcbond_it	1.221
r_mcbond_other	1.22
r_angle_refined_deg	1.049
r_angle_other_deg	0.763
r_chiral_restr	0.066
r_bond_refined_d	0.006
r_gen_planes_refined	0.004
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