Experiment: 1NKZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1KZU	PDB ENTRY 1KZU

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9.3	289	1.0 M Phosphate, 2.5% Benzamidine, 0.75 % Beta-octylglucoside, 25-250 mM NaCl equilibrated against 2.3 M Ammonium Sulphate at pH 9.5, pH 9.3, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
4.05	69.36

Symmetry
Space Group	H 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 4	VERTICALLY FOCUSING 1.2M Si MIRROR, MONOCHROMATED WITH A HORIZONTALLY FOCUSED Si(111) CRYSTAL	1997-06-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6	0.87	SRS	PX9.6

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	2	33		0.051	8.7	4.1	49320	48976

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	2	2.05	95		0.306	2.5	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	FOURIER SYNTHESIS	THROUGHOUT	PDB ENTRY 1KZU	2	8	52374	48976	2431	99.3	0.1704	0.16943	0.19006	RANDOM	22.962

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]
1.03	0.51		1.03		-1.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.484
r_scangle_it	2.61
r_scbond_it	1.941
r_angle_refined_deg	1.621
r_angle_other_deg	1.508
r_mcangle_it	1.487
r_mcbond_it	0.845
r_chiral_restr	0.512
r_symmetry_hbond_refined	0.408
r_symmetry_vdw_other	0.369

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.484
r_scangle_it	2.61
r_scbond_it	1.941
r_angle_refined_deg	1.621
r_angle_other_deg	1.508
r_mcangle_it	1.487
r_mcbond_it	0.845
r_chiral_restr	0.512
r_symmetry_hbond_refined	0.408
r_symmetry_vdw_other	0.369
r_symmetry_vdw_refined	0.358
r_xyhbond_nbd_refined	0.342
r_nbd_refined	0.274
r_nbd_other	0.269
r_nbtor_other	0.107
r_gen_planes_other	0.04
r_bond_refined_d	0.019
r_gen_planes_refined	0.019
r_bond_other_d	0.014
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded