7MX6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3GYE	PDB entry 3GYE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		295	100 mM sodium citrate tribasic dihydrate, pH 5.6, 1.3 M lithium sulfate, 0.30 M ammonium sulfate

Crystal Properties
Matthews coefficient	Solvent content
2.88	57.35

Symmetry
Space Group	P 61

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm		2011-02-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LNLS BEAMLINE D03B-MX1	1.437	LNLS	D03B-MX1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.8	35.24	100	0.085	0.085	14.8	6.4		73441

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.9	98.8		0.704	0.704	2.5	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 (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	PDB entry 3GYE	1.8	35.24	73409	3702	99.969	0.164	0.1627	0.1844	5.04	20.497

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]
-0.02	-0.01		-0.02		0.065

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.914
r_dihedral_angle_4_deg	14.539
r_dihedral_angle_3_deg	12.002
r_dihedral_angle_1_deg	7.061
r_lrange_it	3.939
r_lrange_other	3.88
r_scangle_it	2.465
r_scangle_other	2.465
r_mcangle_other	1.684
r_mcangle_it	1.683

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.914
r_dihedral_angle_4_deg	14.539
r_dihedral_angle_3_deg	12.002
r_dihedral_angle_1_deg	7.061
r_lrange_it	3.939
r_lrange_other	3.88
r_scangle_it	2.465
r_scangle_other	2.465
r_mcangle_other	1.684
r_mcangle_it	1.683
r_scbond_it	1.588
r_scbond_other	1.587
r_angle_other_deg	1.37
r_angle_refined_deg	1.309
r_mcbond_it	1.084
r_mcbond_other	1.076
r_nbd_refined	0.207
r_symmetry_xyhbond_nbd_refined	0.191
r_symmetry_nbd_other	0.172
r_nbtor_refined	0.17
r_nbd_other	0.168
r_xyhbond_nbd_refined	0.147
r_symmetry_nbd_refined	0.133
r_symmetry_nbtor_other	0.077
r_chiral_restr	0.065
r_bond_refined_d	0.007
r_gen_planes_refined	0.007
r_gen_planes_other	0.002
r_bond_other_d	0.001