Experiment: 4NG8

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	Dialyzed lysozyme, no buffer added, 1.9 M CsCl, pH 4.5, Batch crystallization, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.94

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	100	PIXEL	DECTRIS PILATUS 6M	MIRRORS	2013-05-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	1.09	35.3	98.5	0.039	15.55	3.6		91904			12.7

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	1.09	1.16	98.1		0.281	3.47	3.3

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	1.09	55.82	73333	44207	4786	99.3	0.155	0.152	0.176	RANDOM	16.16

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]
0.26			0.26		-0.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.909
r_sphericity_free	25.113
r_dihedral_angle_4_deg	18.983
r_dihedral_angle_3_deg	13.677
r_sphericity_bonded	7.903
r_dihedral_angle_1_deg	5.743
r_rigid_bond_restr	3.941
r_scbond_it	2.483
r_angle_refined_deg	1.543
r_mcangle_it	1.477

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.909
r_sphericity_free	25.113
r_dihedral_angle_4_deg	18.983
r_dihedral_angle_3_deg	13.677
r_sphericity_bonded	7.903
r_dihedral_angle_1_deg	5.743
r_rigid_bond_restr	3.941
r_scbond_it	2.483
r_angle_refined_deg	1.543
r_mcangle_it	1.477
r_mcbond_it	1.166
r_mcbond_other	1.156
r_angle_other_deg	0.899
r_chiral_restr	0.11
r_bond_refined_d	0.017
r_gen_planes_refined	0.008
r_gen_planes_other	0.003
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