4Q1C

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	285	1.5 M trisodium citrate dehydrate and 25 mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.77

Symmetry
Space Group	P 41

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 300 mm plate		2013-01-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.9785	APS	21-ID-G

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2	30	98.8	0.051	16.57		36902	36902

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.12	96.1		0.716	2.04		5748

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 4JLN	2	25.98	34750	34750	1864	98.11	0.20714	0.20714	0.20537	0.23832	RANDOM	29.189

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]
-2.19			-2.19		4.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.512
r_dihedral_angle_4_deg	18.318
r_dihedral_angle_3_deg	17.818
r_dihedral_angle_1_deg	7.178
r_angle_other_deg	2.403
r_angle_refined_deg	1.723
r_long_range_B_refined	0.429
r_long_range_B_other	0.427
r_mcangle_it	0.385
r_mcangle_other	0.385

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.512
r_dihedral_angle_4_deg	18.318
r_dihedral_angle_3_deg	17.818
r_dihedral_angle_1_deg	7.178
r_angle_other_deg	2.403
r_angle_refined_deg	1.723
r_long_range_B_refined	0.429
r_long_range_B_other	0.427
r_mcangle_it	0.385
r_mcangle_other	0.385
r_mcbond_it	0.368
r_mcbond_other	0.368
r_scangle_other	0.361
r_scbond_it	0.34
r_scbond_other	0.34
r_chiral_restr	0.092
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_gen_planes_other	0.006
r_bond_other_d	0.002