Experiment: 3KNR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.9	293	0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 1 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.78	55.73

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	MAR CCD 165 mm		2005-05-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LNLS BEAMLINE D03B-MX1	1.421	LNLS	D03B-MX1

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	1.7	69.34	96.8	0.043	14.2	3.1		109252

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	1.7	1.76	78.6		0.386		2.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.71	23.3	103745	5487	98.05	0.17351	0.17157	0.21043	RANDOM	16.725

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]
-0.17		0.41	-0.04		0.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.784
r_dihedral_angle_4_deg	17.641
r_dihedral_angle_3_deg	13.168
r_sphericity_free	11.31
r_dihedral_angle_1_deg	6.788
r_scangle_it	4.979
r_scbond_it	3.118
r_mcangle_it	2.047
r_angle_refined_deg	1.793
r_angle_other_deg	1.666

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.784
r_dihedral_angle_4_deg	17.641
r_dihedral_angle_3_deg	13.168
r_sphericity_free	11.31
r_dihedral_angle_1_deg	6.788
r_scangle_it	4.979
r_scbond_it	3.118
r_mcangle_it	2.047
r_angle_refined_deg	1.793
r_angle_other_deg	1.666
r_mcbond_it	1.174
r_mcbond_other	0.354
r_chiral_restr	0.118
r_bond_refined_d	0.02
r_gen_planes_refined	0.009
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_rigid_bond_restr
r_sphericity_bonded