Experiment: 3LKW

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5	293	0.1M Hepes pH 7.5, 12% PEG 3350, 0.005M each NiCl2, CdCl2, MgCl2, CoCl2, 0.1M Potassium sodium tartrate tetrahydrate, vapor diffusion, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.78	55.72

Symmetry
Space Group	I 2 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	MARMOSAIC 300 mm CCD		2009-04-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D		APS	23-ID-D

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	1.99	50	98.1	0.07	13	6.8		19014

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)
	1.99	2.04	79.6		0.484		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	2	50	19010	973	97.8	0.207	0.205	0.249	RANDOM	40.25

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]
0.08			-0.36		0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.483
r_dihedral_angle_3_deg	15.476
r_dihedral_angle_4_deg	12.612
r_dihedral_angle_1_deg	7.636
r_scangle_it	6.211
r_scbond_it	3.892
r_mcangle_it	2.609
r_angle_refined_deg	1.931
r_mcbond_it	1.439
r_chiral_restr	0.144

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.483
r_dihedral_angle_3_deg	15.476
r_dihedral_angle_4_deg	12.612
r_dihedral_angle_1_deg	7.636
r_scangle_it	6.211
r_scbond_it	3.892
r_mcangle_it	2.609
r_angle_refined_deg	1.931
r_mcbond_it	1.439
r_chiral_restr	0.144
r_bond_refined_d	0.024
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1593
Nucleic Acid Atoms
Solvent Atoms	88
Heterogen Atoms	13