Experiment: 2V9U

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
3.2	61.57

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	IMAGE PLATE	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2		BESSY	14.2

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	2.59	65.79	82.6	0.06	10.18	2.17		36299		4.1

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	2.59	2.69	87.1		0.21	4.1	2.1

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	2.59	65.79	35210	1089	100	0.274	0.273	0.299	RANDOM	50.43

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]
-1.98		0.59	0.86		1.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.462
r_dihedral_angle_4_deg	22.65
r_dihedral_angle_3_deg	17.735
r_dihedral_angle_1_deg	8.447
r_scangle_it	2.285
r_angle_refined_deg	1.576
r_scbond_it	1.478
r_mcangle_it	1.271
r_mcbond_it	0.812
r_symmetry_hbond_refined	0.321

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.462
r_dihedral_angle_4_deg	22.65
r_dihedral_angle_3_deg	17.735
r_dihedral_angle_1_deg	8.447
r_scangle_it	2.285
r_angle_refined_deg	1.576
r_scbond_it	1.478
r_mcangle_it	1.271
r_mcbond_it	0.812
r_symmetry_hbond_refined	0.321
r_nbtor_refined	0.314
r_symmetry_vdw_refined	0.282
r_nbd_refined	0.236
r_xyhbond_nbd_refined	0.156
r_chiral_restr	0.112
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
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_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