Experiment: 3P1M

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1CJE	PDB ENTRY 1CJE

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293.15	1.75M Potassium Citrate (K3Cit), pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K

Crystal Properties
Matthews coefficient	Solvent content
3.4	63.86

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 76.576	α = 90
b = 76.576	β = 90
c = 234.41	γ = 120

Symmetry
Space Group	P 32

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 315	Kirkpatrick Baez bimorph mirror pair	2009-12-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9763	Diamond	I04

Data Collection

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	2.54	50.5	99.8	0.111	11.6	5.8	50847	50786			53.4

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)
	2.54	2.67	99		0.721	2	3.9	7351

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	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 1CJE	2.54	43.91	2	50786	48817	1971	99.74	0.20541	0.20541	0.20395	0.24132	RANDOM	39.327

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]
-1.08	-0.54		-1.08		1.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.658
r_dihedral_angle_4_deg	20.656
r_dihedral_angle_3_deg	14.765
r_sphericity_free	9.033
r_dihedral_angle_1_deg	5.923
r_scangle_it	2.194
r_scbond_it	2.002
r_angle_refined_deg	1.486
r_angle_other_deg	0.93
r_mcangle_it	0.786

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.658
r_dihedral_angle_4_deg	20.656
r_dihedral_angle_3_deg	14.765
r_sphericity_free	9.033
r_dihedral_angle_1_deg	5.923
r_scangle_it	2.194
r_scbond_it	2.002
r_angle_refined_deg	1.486
r_angle_other_deg	0.93
r_mcangle_it	0.786
r_mcbond_it	0.421
r_mcbond_other	0.11
r_chiral_restr	0.077
r_bond_refined_d	0.014
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7733
Nucleic Acid Atoms
Solvent Atoms	259
Heterogen Atoms	169

Software

Software
Software Name	Purpose
GDA	data collection
PHASER	phasing
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling

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.