Experiment: 6M72

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5GG5

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	4.6	298	0.2 M ammonium acetate, 0.1 M sodium acetate trihydrate, 30% w/v PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.25

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 192.029	α = 90
b = 37.09	β = 90
c = 44.65	γ = 90

Symmetry
Space Group	P 21 21 2

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	MARMOSAIC 225 mm CCD		2015-05-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.95372	ESRF	BM14

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	1.6	40.49	99.4	0.149	0.167	0.073	0.983	5.7	4.9		42971

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	1.6	1.69	100		0.546	0.546	0.613	0.27	1.3	4.9

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	5GG5	1.6	36.65	40547	2142	98.65	0.2027	0.2005	0.2448	RANDOM	20.223

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]
-0.79			0.25		0.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.217
r_dihedral_angle_4_deg	16.455
r_dihedral_angle_3_deg	15.641
r_dihedral_angle_1_deg	6.326
r_angle_other_deg	2.322
r_angle_refined_deg	1.851
r_chiral_restr	0.101
r_bond_other_d	0.034
r_bond_refined_d	0.015
r_gen_planes_other	0.015

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.217
r_dihedral_angle_4_deg	16.455
r_dihedral_angle_3_deg	15.641
r_dihedral_angle_1_deg	6.326
r_angle_other_deg	2.322
r_angle_refined_deg	1.851
r_chiral_restr	0.101
r_bond_other_d	0.034
r_bond_refined_d	0.015
r_gen_planes_other	0.015
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2299
Nucleic Acid Atoms
Solvent Atoms	378
Heterogen Atoms	38

Software

Software
Software Name	Purpose
MOSFLM	data reduction
SCALA	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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 R01GM157729.