Experiment: 4R20

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.5% (w/v) tryptone, 25 mM sodium HEPES, and 10% (w/v) polyethylene glycol 3,350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2	38.42

Symmetry
Space Group	P 1 21 1

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	Si(111)	2013-02-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.00395	APS	21-ID-D

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	2.9	42.32		0.099	23.7	7.4	19692	19689		5

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	2.9	2.98	99.5		0.785	4.29	5.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2.86	42.32	18674	1005	99.3	0.22728	0.22296	0.30514	RANDOM	88.132

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]
3.99		-2.68	0.72		-4.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.705
r_dihedral_angle_4_deg	21.14
r_dihedral_angle_3_deg	19.048
r_long_range_B_refined	13.465
r_long_range_B_other	13.465
r_dihedral_angle_1_deg	7.909
r_scangle_other	6.678
r_mcangle_it	6.574
r_mcangle_other	6.573
r_scbond_it	4.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.705
r_dihedral_angle_4_deg	21.14
r_dihedral_angle_3_deg	19.048
r_long_range_B_refined	13.465
r_long_range_B_other	13.465
r_dihedral_angle_1_deg	7.909
r_scangle_other	6.678
r_mcangle_it	6.574
r_mcangle_other	6.573
r_scbond_it	4.2
r_scbond_other	4.199
r_mcbond_it	4.12
r_mcbond_other	4.12
r_angle_refined_deg	1.675
r_angle_other_deg	0.891
r_chiral_restr	0.085
r_bond_refined_d	0.01
r_gen_planes_refined	0.008
r_bond_other_d	0.003
r_gen_planes_other	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6398
Nucleic Acid Atoms
Solvent Atoms	14
Heterogen Atoms	143