4ZAL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		297	12% PEG 3350, 150mM sodium thiocyanate, and 100mM Tris pH 7.2

Crystal Properties
Matthews coefficient	Solvent content
2.67	53.91

Symmetry
Space Group	F 2 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	PSI PILATUS 6M		2014-08-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.98	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rpim I (All)	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	1.62	42.84	99.8	0.024	16.9	6.6		28593

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.62	1.66	100		0.292	2.8	6.7

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.62	42.84	28593	1525	99.77	0.14091	0.13967	0.16345	RANDOM	26.468

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	37.113
r_dihedral_angle_4_deg	20.138
r_dihedral_angle_3_deg	13.285
r_long_range_B_refined	7.289
r_long_range_B_other	7.22
r_scangle_other	6.303
r_dihedral_angle_1_deg	5.961
r_scbond_it	4.224
r_scbond_other	4.186
r_mcangle_it	3.499

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.113
r_dihedral_angle_4_deg	20.138
r_dihedral_angle_3_deg	13.285
r_long_range_B_refined	7.289
r_long_range_B_other	7.22
r_scangle_other	6.303
r_dihedral_angle_1_deg	5.961
r_scbond_it	4.224
r_scbond_other	4.186
r_mcangle_it	3.499
r_mcangle_other	3.497
r_mcbond_it	2.578
r_mcbond_other	2.576
r_angle_refined_deg	2.384
r_angle_other_deg	1.039
r_chiral_restr	0.302
r_bond_refined_d	0.026
r_gen_planes_refined	0.018
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