Experiment: 4NGK

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, 0.2 M CoCl2, pH 4.5, Batch crystallization, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.07	40.54

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	2000-12-07	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	1.5	27.33	98.5	0.035	36.6	8.6		19553			17.3

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	1.5	1.55	97.4		0.386	4.1	7.8

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	1.5	27.33	36299	17945	1495	98.08	0.12508	0.12223	0.15866	RANDOM	22.884

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]
-0.07			-0.07		0.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.98
r_sphericity_free	22.845
r_dihedral_angle_4_deg	19.691
r_dihedral_angle_3_deg	13.476
r_sphericity_bonded	12.217
r_dihedral_angle_1_deg	5.564
r_rigid_bond_restr	2.938
r_scbond_it	2.599
r_mcangle_it	2.098
r_mcbond_it	1.586

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.98
r_sphericity_free	22.845
r_dihedral_angle_4_deg	19.691
r_dihedral_angle_3_deg	13.476
r_sphericity_bonded	12.217
r_dihedral_angle_1_deg	5.564
r_rigid_bond_restr	2.938
r_scbond_it	2.599
r_mcangle_it	2.098
r_mcbond_it	1.586
r_mcbond_other	1.555
r_angle_refined_deg	1.341
r_angle_other_deg	0.865
r_chiral_restr	0.093
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_gen_planes_other	0.002
r_bond_other_d	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