Experiment: 1VKC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	5.9	295	8% (v/v) MPD, 100mM magnesium chloride, 100mM sodium citrate, pH 5.9, micro batch, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.09	41.01

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	SBC-3			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.97702	APS	19-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	1.89	50		0.049				24184

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	1.89	1.97	95.6		0.442

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		THROUGHOUT	1.89	49.39	21803	2360	98.3	0.21098	0.20726	0.24419	RANDOM	28.811

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]
-0.71		0.55	1.1		-0.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.49
r_dihedral_angle_4_deg	16.733
r_dihedral_angle_3_deg	12.534
r_dihedral_angle_1_deg	5.362
r_scangle_it	3.127
r_mcangle_it	3.084
r_scbond_it	2.13
r_mcbond_it	2.026
r_angle_refined_deg	1.078
r_angle_other_deg	0.705

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.49
r_dihedral_angle_4_deg	16.733
r_dihedral_angle_3_deg	12.534
r_dihedral_angle_1_deg	5.362
r_scangle_it	3.127
r_mcangle_it	3.084
r_scbond_it	2.13
r_mcbond_it	2.026
r_angle_refined_deg	1.078
r_angle_other_deg	0.705
r_mcbond_other	0.542
r_nbd_refined	0.203
r_symmetry_vdw_other	0.201
r_symmetry_vdw_refined	0.187
r_nbtor_refined	0.18
r_nbd_other	0.164
r_xyhbond_nbd_refined	0.143
r_symmetry_hbond_refined	0.096
r_nbtor_other	0.08
r_chiral_restr	0.068
r_bond_refined_d	0.013
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2394
Nucleic Acid Atoms
Solvent Atoms	54
Heterogen Atoms	13