Experiment: 4ZLG

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M sodium citrate, 0.1 M Li2SO4, 0.6 M (NH3)2SO4, 5%(v/v) glycerol

Crystal Properties
Matthews coefficient	Solvent content
3.47	64.5

Symmetry
Space Group	P 31 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 QUANTUM 270		2013-11-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-17A	0.97019	Photon Factory	BL-17A

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	1.75	50	98.2	0.064	20.8	5.3		124297

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	1.75	1.78	100		0.468	2.1	5.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.75	41.66	115743	6113	98.05	0.17058	0.16896	0.2013	RANDOM	28.536

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]
					-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.184
r_dihedral_angle_4_deg	15.678
r_dihedral_angle_3_deg	12.813
r_long_range_B_refined	7.149
r_long_range_B_other	7.072
r_dihedral_angle_1_deg	6.792
r_scangle_other	5.971
r_scbond_it	4.108
r_scbond_other	4.107
r_mcangle_it	3.066

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.184
r_dihedral_angle_4_deg	15.678
r_dihedral_angle_3_deg	12.813
r_long_range_B_refined	7.149
r_long_range_B_other	7.072
r_dihedral_angle_1_deg	6.792
r_scangle_other	5.971
r_scbond_it	4.108
r_scbond_other	4.107
r_mcangle_it	3.066
r_mcangle_other	3.065
r_mcbond_it	2.528
r_mcbond_other	2.526
r_angle_refined_deg	2.093
r_angle_other_deg	1.136
r_chiral_restr	0.152
r_bond_refined_d	0.025
r_gen_planes_refined	0.013
r_bond_other_d	0.003
r_gen_planes_other	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded