Experiment: 3ZXS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		0.3 M MGCL2, 0.1M BICINE PH 8.5, 29.5% PEG2000, 17.5% GLYCEROL

Crystal Properties
Matthews coefficient	Solvent content
4.17	70.49

Symmetry
Space Group	P 65 2 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	TORODIAL FOCUSING MIRROR	2009-11-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	2.7	25	99.8	0.1	26.9	15.2		81535		-3	48.5

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	2.7	2.77	99.8		0.56	5.4	15.2

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	SAD	THROUGHOUT	NONE	2.7	24.95	79535	2000	100	0.19851	0.19774	0.22837	SHELLED	32.223

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]
1.63	0.82		1.63		-2.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.948
r_dihedral_angle_4_deg	21.181
r_dihedral_angle_3_deg	17.039
r_dihedral_angle_1_deg	6.15
r_scangle_it	4.076
r_scbond_it	2.383
r_mcangle_it	1.586
r_angle_refined_deg	1.546
r_angle_other_deg	1.101
r_mcbond_it	0.793

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.948
r_dihedral_angle_4_deg	21.181
r_dihedral_angle_3_deg	17.039
r_dihedral_angle_1_deg	6.15
r_scangle_it	4.076
r_scbond_it	2.383
r_mcangle_it	1.586
r_angle_refined_deg	1.546
r_angle_other_deg	1.101
r_mcbond_it	0.793
r_mcbond_other	0.206
r_chiral_restr	0.088
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_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