4A86

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4A80	PDB ENTRY 4A80

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		pH 7

Crystal Properties
Matthews coefficient	Solvent content
1.96	37.44

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	PIXEL	DECTRIS PILATUS 6M		2011-04-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.59	37.93	96.2	0.05	15.9	3.7		17743

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	1.59	1.67	93.6		0.46	2.8	3.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRY 4A80	1.59	37.93	16818	901	95.89	0.1394	0.13574	0.20672	RANDOM	18.362

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]
-0.19		-0.29	0.04		0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.3
r_dihedral_angle_4_deg	33.314
r_sphericity_free	32.097
r_scbond_it	19.826
r_scangle_it	19.396
r_mcangle_it	15.814
r_sphericity_bonded	14.247
r_dihedral_angle_3_deg	13.672
r_mcbond_it	12.265
r_mcbond_other	6.256

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.3
r_dihedral_angle_4_deg	33.314
r_sphericity_free	32.097
r_scbond_it	19.826
r_scangle_it	19.396
r_mcangle_it	15.814
r_sphericity_bonded	14.247
r_dihedral_angle_3_deg	13.672
r_mcbond_it	12.265
r_mcbond_other	6.256
r_dihedral_angle_1_deg	5.118
r_rigid_bond_restr	3.386
r_angle_refined_deg	1.461
r_angle_other_deg	0.857
r_nbd_refined	0.254
r_symmetry_vdw_refined	0.252
r_symmetry_vdw_other	0.219
r_nbd_other	0.209
r_xyhbond_nbd_refined	0.194
r_nbtor_refined	0.183
r_symmetry_hbond_refined	0.165
r_nbtor_other	0.087
r_chiral_restr	0.082
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
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_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other