2VKL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		9		0.1M MMT BUFFER PH 9, 25% W/V PEG 1500

Crystal Properties
Matthews coefficient	Solvent content
1.8	21.5

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU IMAGE PLATE	VARIMAX HF	2007-10-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	1.65	20.76	99.9	0.05	23.81	6.62		9314		-3.7	25.9

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	1.65	1.69	100		0.68	2.3	6.47

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	1.65	18.98	8844	439	99.8	0.183	0.18	0.235	RANDOM	19.71

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]
-0.13			-0.13		0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.703
r_dihedral_angle_4_deg	22.816
r_dihedral_angle_3_deg	14.951
r_scangle_it	6.303
r_dihedral_angle_1_deg	5.032
r_scbond_it	4.803
r_mcangle_it	2.586
r_mcbond_it	2.198
r_angle_refined_deg	1.6
r_angle_other_deg	1.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.703
r_dihedral_angle_4_deg	22.816
r_dihedral_angle_3_deg	14.951
r_scangle_it	6.303
r_dihedral_angle_1_deg	5.032
r_scbond_it	4.803
r_mcangle_it	2.586
r_mcbond_it	2.198
r_angle_refined_deg	1.6
r_angle_other_deg	1.04
r_symmetry_vdw_other	0.332
r_nbd_refined	0.231
r_nbd_other	0.197
r_nbtor_refined	0.173
r_symmetry_vdw_refined	0.155
r_xyhbond_nbd_refined	0.139
r_symmetry_hbond_refined	0.092
r_nbtor_other	0.084
r_chiral_restr	0.078
r_bond_refined_d	0.019
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded