Experiment: 3GZK

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	50% MPD, 100mM Hepes pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.28	46.06

Symmetry
Space Group	P 21 21 2

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 QUANTUM 315r	Kirkpatrick Baez	2008-07-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1	0.979	SOLEIL	PROXIMA 1

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	1.8	20	99.8	0.088	14.24	7	50946	50946	2	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)
	1.8	1.91	98.7		0.594	2.3	6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 1CLC	1.8	19.73	50946	48314	2543	100	0.18422	0.18271	0.21301	RANDOM	18.137

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.239
r_dihedral_angle_3_deg	14.274
r_dihedral_angle_4_deg	11.38
r_dihedral_angle_1_deg	5.731
r_scangle_it	1.953
r_scbond_it	1.237
r_angle_refined_deg	1.091
r_mcangle_it	0.965
r_angle_other_deg	0.871
r_mcbond_it	0.591

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.239
r_dihedral_angle_3_deg	14.274
r_dihedral_angle_4_deg	11.38
r_dihedral_angle_1_deg	5.731
r_scangle_it	1.953
r_scbond_it	1.237
r_angle_refined_deg	1.091
r_mcangle_it	0.965
r_angle_other_deg	0.871
r_mcbond_it	0.591
r_symmetry_vdw_other	0.319
r_nbd_refined	0.203
r_nbd_other	0.192
r_symmetry_vdw_refined	0.184
r_nbtor_refined	0.177
r_symmetry_hbond_refined	0.169
r_xyhbond_nbd_refined	0.113
r_mcbond_other	0.095
r_nbtor_other	0.084
r_metal_ion_refined	0.069
r_chiral_restr	0.065
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded