Experiment: 1M47

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	298	pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.87

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 49.465	α = 90
b = 84.777	β = 90
c = 31.712	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	IMAGE PLATE	MARRESEARCH		2002-01-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1	1.08	SSRL	BL7-1

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	1.95	10	98.5	0.061	0.061	13.2		9522	9522			17.6

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)
1	1.95	2.05	91.9		0.391	0.391	3.3		855

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.99	15	9020	9020	477	98.08	0.22118	0.22118	0.21995	0.24452	RANDOM	24.25

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]
-0.47			0.41		0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.826
r_scangle_it	4.028
r_mcangle_it	3.668
r_scbond_it	2.381
r_dihedral_angle_1_deg	2.168
r_mcbond_it	2.008
r_angle_refined_deg	0.971
r_symmetry_vdw_refined	0.255
r_nbd_refined	0.236
r_xyhbond_nbd_refined	0.153

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.826
r_scangle_it	4.028
r_mcangle_it	3.668
r_scbond_it	2.381
r_dihedral_angle_1_deg	2.168
r_mcbond_it	2.008
r_angle_refined_deg	0.971
r_symmetry_vdw_refined	0.255
r_nbd_refined	0.236
r_xyhbond_nbd_refined	0.153
r_symmetry_hbond_refined	0.118
r_chiral_restr	0.09
r_bond_refined_d	0.003
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	999
Nucleic Acid Atoms
Solvent Atoms	46
Heterogen Atoms	10

Software

Software
Software Name	Purpose
MAR345	data collection
SCALA	data scaling
AMoRE	phasing
REFMAC	refinement
CCP4	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.