Experiment: 3KNS

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, 20 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.67

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	1.58	69.34	94.5	0.04	18.7	3.8		132288

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	1.58	1.64	88.9		0.299		3.6

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	1.58	23.3	125621	6660	94.47	0.16305	0.16144	0.19364	RANDOM	13.475

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		-0.43	-0.02		-0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.064
r_dihedral_angle_3_deg	12.263
r_dihedral_angle_4_deg	11.568
r_dihedral_angle_1_deg	6.549
r_scangle_it	4.554
r_scbond_it	2.832
r_angle_other_deg	2.006
r_mcangle_it	1.878
r_angle_refined_deg	1.664
r_mcbond_it	1.082

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.064
r_dihedral_angle_3_deg	12.263
r_dihedral_angle_4_deg	11.568
r_dihedral_angle_1_deg	6.549
r_scangle_it	4.554
r_scbond_it	2.832
r_angle_other_deg	2.006
r_mcangle_it	1.878
r_angle_refined_deg	1.664
r_mcbond_it	1.082
r_mcbond_other	0.306
r_chiral_restr	0.108
r_bond_refined_d	0.019
r_gen_planes_refined	0.008
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_free
r_sphericity_bonded