6ZB3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		in house structure

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		293	30%w/v PEG3350, 0.1M NaAc, 0.1M MES, pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.42

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	100	PIXEL	DECTRIS PILATUS3 6M		2014-11-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.9626	ESRF	ID23-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Rrim I (All)	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	1.419	78.448	96.6	0.055	0.066	0.026	21.4	5.9	24339	24339

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.42	1.5	80.3		0.108	0.108	0.139	0.067	6.6	4

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	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	in house structure	1.419	38.599	24288	1244	96.381	0.164	0.1631	0.1816	12.94

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]
0.102			0.13		-0.232

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.82
r_dihedral_angle_3_deg	10.467
r_dihedral_angle_4_deg	9.252
r_dihedral_angle_1_deg	5.803
r_lrange_it	5.019
r_lrange_other	5.018
r_scangle_it	1.453
r_scangle_other	1.452
r_angle_other_deg	1.264
r_angle_refined_deg	1.206

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.82
r_dihedral_angle_3_deg	10.467
r_dihedral_angle_4_deg	9.252
r_dihedral_angle_1_deg	5.803
r_lrange_it	5.019
r_lrange_other	5.018
r_scangle_it	1.453
r_scangle_other	1.452
r_angle_other_deg	1.264
r_angle_refined_deg	1.206
r_mcangle_it	1.205
r_mcangle_other	1.204
r_scbond_it	0.866
r_scbond_other	0.865
r_mcbond_it	0.683
r_mcbond_other	0.682
r_nbd_refined	0.191
r_nbtor_refined	0.175
r_symmetry_nbd_other	0.164
r_nbd_other	0.154
r_xyhbond_nbd_refined	0.105
r_symmetry_nbd_refined	0.095
r_symmetry_xyhbond_nbd_refined	0.093
r_symmetry_nbtor_other	0.079
r_chiral_restr	0.062
r_gen_planes_refined	0.005
r_bond_refined_d	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001