Experiment: 4CAS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2WJN	PDB ENTRY 2WJN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.1		BATCH CRYSTALLIZATIONS WERE SET UP IN SEPTUM-SEALED GLASS VIALS CONTAINING 100 UL PROTEIN (30-35 MG/ML), 100 UL LIPIDIC SPONGE PHASE (12 % MONOOLEIN, 17.5 % JEFFAMINE M 600, 1.0 M HEPES PH 8.0, 0.7 M (NH4)2SO4, 2.5 % 1,2,3- HEPTANETRIOL) AND 100 UL 1.0-1.2 M TRI-SODIUM CITRATE

Crystal Properties
Matthews coefficient	Solvent content
3.49	64.8

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	PIXEL	CS-PAD CXI-1	BE LENSES	2011-02-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SLAC LCLS BEAMLINE CXI	1.32	SLAC LCLS	CXI

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	R Split (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	1.48	50	99.1	0.54	0.365	3.5	27		23496		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	R Split (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.5	3.59	99.6		0.32	0.527	2	26.6

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2WJN	3.5	49.64	23496	1264	99.1	0.29639	0.29461	0.32903	RANDOM	57.177

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]
1.92			0.84		-2.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.427
r_dihedral_angle_4_deg	14.727
r_dihedral_angle_3_deg	12.713
r_dihedral_angle_1_deg	5.583
r_long_range_B_refined	4.559
r_long_range_B_other	4.558
r_scangle_other	2.14
r_angle_refined_deg	1.974
r_mcangle_it	1.571
r_mcangle_other	1.571

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.427
r_dihedral_angle_4_deg	14.727
r_dihedral_angle_3_deg	12.713
r_dihedral_angle_1_deg	5.583
r_long_range_B_refined	4.559
r_long_range_B_other	4.558
r_scangle_other	2.14
r_angle_refined_deg	1.974
r_mcangle_it	1.571
r_mcangle_other	1.571
r_scbond_it	1.466
r_scbond_other	1.456
r_angle_other_deg	1.095
r_mcbond_it	0.901
r_mcbond_other	0.901
r_chiral_restr	0.078
r_bond_refined_d	0.022
r_gen_planes_refined	0.006
r_gen_planes_other	0.004
r_bond_other_d	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded