Experiment: 3MGC

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	295	Protein concentration of 7.5 mg/ml. 1:1 ul ratio of protein to crystallization solution. 1.0 M Sodium Citrate, 0.1 M Sodium Cacodylate, pH 6.5, Silver Bullet Reagent 29 (Hampton), VAPOR DIFFUSION, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.62

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 79.388	α = 90
b = 126.086	β = 90
c = 145.133	γ = 90

Symmetry
Space Group	C 2 2 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2009-03-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	1.0809	NSLS	X29A

Data Collection

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	2.91	72.57	95.5	0.063	0.063	19.1	3.6	15372	14643

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)
	2.93	3.03	98		0.396	0.063	2.03	3.6	1541

Refinement

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2OV8	2.91	72.57	14562	764	94.16	0.21957	0.21672	0.27193	RANDOM	45.313

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]
1.19			-1.02		-0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.54
r_dihedral_angle_4_deg	20.566
r_dihedral_angle_3_deg	17.271
r_dihedral_angle_1_deg	6.911
r_scangle_it	2.626
r_scbond_it	1.583
r_angle_refined_deg	1.495
r_mcangle_it	1.071
r_angle_other_deg	0.935
r_mcbond_it	0.572

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.54
r_dihedral_angle_4_deg	20.566
r_dihedral_angle_3_deg	17.271
r_dihedral_angle_1_deg	6.911
r_scangle_it	2.626
r_scbond_it	1.583
r_angle_refined_deg	1.495
r_mcangle_it	1.071
r_angle_other_deg	0.935
r_mcbond_it	0.572
r_mcbond_other	0.09
r_chiral_restr	0.076
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3550
Nucleic Acid Atoms
Solvent Atoms	34
Heterogen Atoms	44

Software

Software
Software Name	Purpose
CBASS	data collection
PHASER	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.