Experiment: 3K4A

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289	15% PEG 3350, 0.2 M Mg Acetate, 0.02% Sodium azide, Al's oil, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.54

Symmetry
Space Group	C 1 2 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		2008-10-12		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-BM	0.97926	APS	22-BM

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	2.9	50	99.2	0.105	7.4	7.4		29542

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	2.9	3	93.7		0.431		6.3

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	SAD	THROUGHOUT	2.9	32.11	26483	1425	100	0.24399	0.24193	0.28222	RANDOM	48.667

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]
-2.92		-0.33	1.54		1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.31
r_dihedral_angle_3_deg	22.851
r_dihedral_angle_4_deg	18.429
r_dihedral_angle_1_deg	8.268
r_scangle_it	2.245
r_angle_refined_deg	2.223
r_mcangle_it	1.611
r_scbond_it	1.393
r_mcbond_it	0.939
r_chiral_restr	0.163

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.31
r_dihedral_angle_3_deg	22.851
r_dihedral_angle_4_deg	18.429
r_dihedral_angle_1_deg	8.268
r_scangle_it	2.245
r_angle_refined_deg	2.223
r_mcangle_it	1.611
r_scbond_it	1.393
r_mcbond_it	0.939
r_chiral_restr	0.163
r_bond_refined_d	0.016
r_gen_planes_refined	0.01
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	9547
Nucleic Acid Atoms
Solvent Atoms	214
Heterogen Atoms