Experiment: 3P08

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	277	equal volumes of well solution (0.2 M Na Malonate pH 7.0, 20% PEG 3350, 3% 6-aminocaproic acid) and protein solution (8 mg/mL in 100 mM NaCl, 10 mM Tris-HCL, pH8.5, 1mM TCEP) , VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.84

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 46.602	α = 90
b = 103.493	β = 90
c = 117.564	γ = 90

Symmetry
Space Group	P 21 21 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 315		2008-11-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	1.00	ALS	5.0.2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.3	50	99.2	0.063	20.6	4.7					51

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.3	2.38	98.1		0.53		3.7

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	1K2P	2.3	47.35	26031	23279	2542	99.2	0.22776	0.22776	0.22221	0.27791	RANDOM	53.508

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]
-0.08			-1.67		1.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.993
r_dihedral_angle_4_deg	19.564
r_dihedral_angle_3_deg	15.535
r_dihedral_angle_1_deg	6.82
r_scangle_it	3.622
r_mcangle_it	3.588
r_scbond_it	2.524
r_mcbond_it	2.429
r_angle_refined_deg	1.18
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.993
r_dihedral_angle_4_deg	19.564
r_dihedral_angle_3_deg	15.535
r_dihedral_angle_1_deg	6.82
r_scangle_it	3.622
r_mcangle_it	3.588
r_scbond_it	2.524
r_mcbond_it	2.429
r_angle_refined_deg	1.18
r_nbtor_refined	0.302
r_symmetry_vdw_refined	0.233
r_nbd_refined	0.212
r_xyhbond_nbd_refined	0.152
r_symmetry_hbond_refined	0.144
r_chiral_restr	0.086
r_bond_refined_d	0.009
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4195
Nucleic Acid Atoms
Solvent Atoms	140
Heterogen Atoms

Software

Software
Software Name	Purpose
BOS	data collection
PHASER	phasing
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	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.