Experiment: 3L7E

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.1 M SODIUM ACETATE PH 4.5, 0.2 M AMMONIUM SULFATE, 16% PEG 4K; CRYO CONDITIONS: SODIUM ACETATE PH 4.5, 0.2 M AMMONIUM SULFATE, 20% PEG 4K, 20% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 97.94	α = 90
b = 141.46	β = 117.46
c = 76.58	γ = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	CCD	RIGAKU SATURN 944	VARIMAX HF	2007-06-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

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	2.5	49	94.8	0.08	10.4	7.7	30327	30327		-3	59.8

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)
1	2.5	2.59	75.7		0.408	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	PDB ENTRY 3L5W	2.5	15	28645	28645	1529	89.7	0.20379	0.20379	0.20128	0.25075	RANDOM	45.9

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]
-0.76		-2.83	-0.53		-1.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.7
r_dihedral_angle_4_deg	18.902
r_scangle_it	18.782
r_scbond_it	17.294
r_dihedral_angle_3_deg	17.262
r_dihedral_angle_1_deg	6.655
r_mcangle_it	4.072
r_mcbond_it	2.144
r_angle_refined_deg	1.32
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.7
r_dihedral_angle_4_deg	18.902
r_scangle_it	18.782
r_scbond_it	17.294
r_dihedral_angle_3_deg	17.262
r_dihedral_angle_1_deg	6.655
r_mcangle_it	4.072
r_mcbond_it	2.144
r_angle_refined_deg	1.32
r_nbtor_refined	0.301
r_nbd_refined	0.202
r_symmetry_vdw_refined	0.171
r_symmetry_hbond_refined	0.149
r_xyhbond_nbd_refined	0.134
r_chiral_restr	0.086
r_bond_refined_d	0.009
r_gen_planes_refined

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6550
Nucleic Acid Atoms
Solvent Atoms	174
Heterogen Atoms	24

Software

Software
Software Name	Purpose
CrystalClear	data collection
MOLREP	phasing
REFMAC	refinement
d*TREK	data reduction
d*TREK	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 R01GM133198.