Experiment: 2C8E

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1GZF	PDB ENTRY 1GZF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				22.5% PEG 3350 W/W, 100 MM LI2SO4, 100 MM SODIUM CITRATE PH 3.0,3-10% MPEG 550 V/V

Crystal Properties
Matthews coefficient	Solvent content
2.33	46.8

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	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3		ESRF	ID14-3

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	1.6	37.27	96	0.05	24.3	5.5		87212		2

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 1GZF	1.6	37.27	82820	4370	100	0.22	0.219	0.247	RANDOM	21.78

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]
1.07		1.09	-0.54		-0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.832
r_scangle_it	2.449
r_angle_other_deg	1.665
r_scbond_it	1.447
r_angle_refined_deg	1.029
r_mcangle_it	1.026
r_mcbond_it	0.522
r_nbd_refined	0.233
r_nbd_other	0.221
r_symmetry_hbond_refined	0.187

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.832
r_scangle_it	2.449
r_angle_other_deg	1.665
r_scbond_it	1.447
r_angle_refined_deg	1.029
r_mcangle_it	1.026
r_mcbond_it	0.522
r_nbd_refined	0.233
r_nbd_other	0.221
r_symmetry_hbond_refined	0.187
r_symmetry_vdw_other	0.17
r_symmetry_vdw_refined	0.133
r_xyhbond_nbd_refined	0.122
r_nbtor_other	0.086
r_chiral_restr	0.063
r_bond_refined_d	0.011
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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