Experiment: 1ZKZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	1-1.2 M Sodium Chloride, 7-10 mM Hexadecyltrimethylammonium Bromide 10 mM Magnesium Chloride, pH 7.5, temperature 296K, VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
3.8	67.6

Symmetry
Space Group	I 41 2 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 315		2004-05-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	1.0000	SSRL	BL9-2

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	2.32	23.8		0.077		13.5	8346	8142

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	2.32	2.4			0.357		11.3

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 3BMP	2.33	23.8	8346	7954	392	99.52	0.23254	0.23074	0.27181	RANDOM	63.434

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]
-0.45			-0.45		0.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.911
r_dihedral_angle_3_deg	17.338
r_dihedral_angle_4_deg	10.867
r_dihedral_angle_1_deg	9.234
r_scangle_it	4.439
r_mcangle_it	4.403
r_scbond_it	3.06
r_mcbond_it	2.465
r_angle_refined_deg	1.866
r_symmetry_hbond_refined	0.366

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.911
r_dihedral_angle_3_deg	17.338
r_dihedral_angle_4_deg	10.867
r_dihedral_angle_1_deg	9.234
r_scangle_it	4.439
r_mcangle_it	4.403
r_scbond_it	3.06
r_mcbond_it	2.465
r_angle_refined_deg	1.866
r_symmetry_hbond_refined	0.366
r_nbtor_refined	0.306
r_nbd_refined	0.222
r_symmetry_vdw_refined	0.173
r_xyhbond_nbd_refined	0.143
r_chiral_restr	0.103
r_gen_planes_refined	0.02
r_bond_refined_d	0.017
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	831
Nucleic Acid Atoms
Solvent Atoms	40
Heterogen Atoms