Experiment: 2A5X

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.7	293	35% MPD, 100 mM sodium acetate pH 4.7, 20 mM calcium chloride, non-detergent sulfo-betaine, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.41	49.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 207.377	α = 90
b = 54.372	β = 98.62
c = 36.2	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	100	CCD	ADSC QUANTUM 315		2004-04-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	1.1	ALS	8.2.2

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	2.49	90	99.6	0.153	19.4	6.3	13943	13943			46.1

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)
1	2.49	2.59	99		0.339	8.7		1390

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 1qz5	2.49	90	13257	13257	686	98.77	0.19707	0.19707	0.19436	0.25011	RANDOM	31.391

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]
-2.85		-0.48	-0.92		3.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.357
r_dihedral_angle_4_deg	19.2
r_dihedral_angle_3_deg	15.868
r_dihedral_angle_1_deg	5.602
r_scangle_it	2.036
r_angle_refined_deg	1.524
r_scbond_it	1.352
r_mcangle_it	0.863
r_mcbond_it	0.523
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.357
r_dihedral_angle_4_deg	19.2
r_dihedral_angle_3_deg	15.868
r_dihedral_angle_1_deg	5.602
r_scangle_it	2.036
r_angle_refined_deg	1.524
r_scbond_it	1.352
r_mcangle_it	0.863
r_mcbond_it	0.523
r_nbtor_refined	0.302
r_nbd_refined	0.2
r_symmetry_hbond_refined	0.192
r_symmetry_vdw_refined	0.184
r_xyhbond_nbd_refined	0.123
r_metal_ion_refined	0.096
r_chiral_restr	0.089
r_bond_refined_d	0.011
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2665
Nucleic Acid Atoms
Solvent Atoms	52
Heterogen Atoms	89

Software

Software
Software Name	Purpose
REFMAC	refinement
Blu-Ice	data collection
SCALEPACK	data scaling
EPMR	phasing

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.