Experiment: 2C8D

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
2.52	50.89

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	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	2.2	45.18	86.4	0.04	16.9	4		40473		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	2.2	45.17	38442	2028	100	0.215	0.212	0.261	RANDOM	36.88

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]
0.47		-0.53	1.26		-1.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.615
r_scangle_it	2.675
r_scbond_it	1.554
r_angle_refined_deg	1.148
r_mcangle_it	1.108
r_angle_other_deg	0.748
r_mcbond_it	0.582
r_nbd_other	0.228
r_nbd_refined	0.194
r_symmetry_vdw_refined	0.185

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.615
r_scangle_it	2.675
r_scbond_it	1.554
r_angle_refined_deg	1.148
r_mcangle_it	1.108
r_angle_other_deg	0.748
r_mcbond_it	0.582
r_nbd_other	0.228
r_nbd_refined	0.194
r_symmetry_vdw_refined	0.185
r_symmetry_hbond_refined	0.177
r_xyhbond_nbd_refined	0.159
r_symmetry_vdw_other	0.147
r_nbtor_other	0.082
r_chiral_restr	0.068
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.002
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