4Q3A

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4Q39	pdb entry 4Q39

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M TRIS, 27% PEG3350, 0.2 M NaCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.25

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	PIXEL	PSI PILATUS 6M		2012-11-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0	SLS	X06SA

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	2.2	40	99.5	0.079	15.3	4.4	57676	57408	2	2

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	2.2	2.3	99.8		0.551	3.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	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 4Q39	2.2	15	2	57355	54490	2865	99.58	0.17112	0.16936	0.20448	RANDOM	43.118

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]
-0.8			0.86		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.522
r_dihedral_angle_3_deg	15.668
r_dihedral_angle_4_deg	14.84
r_long_range_B_refined	5.646
r_long_range_B_other	5.527
r_dihedral_angle_1_deg	5.435
r_scangle_other	2.066
r_mcangle_it	1.837
r_mcangle_other	1.837
r_scbond_it	1.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.522
r_dihedral_angle_3_deg	15.668
r_dihedral_angle_4_deg	14.84
r_long_range_B_refined	5.646
r_long_range_B_other	5.527
r_dihedral_angle_1_deg	5.435
r_scangle_other	2.066
r_mcangle_it	1.837
r_mcangle_other	1.837
r_scbond_it	1.35
r_scbond_other	1.35
r_angle_refined_deg	1.273
r_mcbond_it	1.064
r_mcbond_other	1.064
r_angle_other_deg	0.748
r_chiral_restr	0.065
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001