7DLQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3GC1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	Ammonium Iodide, PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.8

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.76

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	MARRESEARCH	mirror	2010-05-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.97	ESRF	BM14

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.77	34.57	98.9	0.06	6.9	4.2		62590

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.77	1.8	96		0.42	2.9	3.1

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	3GC1	1.773	34.569	61488	3107	98.177	0.189	0.1869	0.2257	31.73

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]
-0.005		0.005	-0.02		0.021

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.7
r_dihedral_angle_4_deg	15.467
r_dihedral_angle_3_deg	14.179
r_lrange_it	8.556
r_lrange_other	8.555
r_dihedral_angle_1_deg	6.792
r_mcangle_it	5.423
r_mcangle_other	5.423
r_scangle_it	4.83
r_scangle_other	4.83

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.7
r_dihedral_angle_4_deg	15.467
r_dihedral_angle_3_deg	14.179
r_lrange_it	8.556
r_lrange_other	8.555
r_dihedral_angle_1_deg	6.792
r_mcangle_it	5.423
r_mcangle_other	5.423
r_scangle_it	4.83
r_scangle_other	4.83
r_mcbond_it	3.43
r_mcbond_other	3.406
r_scbond_it	3.166
r_scbond_other	3.165
r_chiral_restr_other	2.965
r_angle_other_deg	2.678
r_angle_refined_deg	1.922
r_xyhbond_nbd_other	0.677
r_nbd_other	0.395
r_symmetry_xyhbond_nbd_refined	0.363
r_symmetry_nbd_refined	0.354
r_symmetry_nbd_other	0.225
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.207
r_nbtor_refined	0.174
r_chiral_restr	0.125
r_metal_ion_refined	0.116
r_symmetry_nbtor_other	0.084
r_bond_other_d	0.034
r_symmetry_xyhbond_nbd_other	0.027
r_gen_planes_other	0.017
r_bond_refined_d	0.013
r_gen_planes_refined	0.011