Experiment: 1SR7

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1A28	PDB ENTRY 1A28

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	300	PEG 1000, Li2SO4, hepes, glycerol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 300K

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.56

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 58.112	α = 90
b = 64.256	β = 96.88
c = 70.091	γ = 90

Symmetry
Space Group	P 1 21 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 210	mirrors	2002-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	1.0	APS	17-ID

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	1.46	20	98.5	0.05	19.7	3			2.5	-5	16

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	1.46		98.9		0.22	3.5	3	8772

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1A28	1.46	19.96	-5	74273	74273	5656	100	0.1762	0.17359	0.21061	RANDOM	20.593

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]
1.21		0.44	-0.21		-0.9

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	6.391
r_dihedral_angle_1_deg	5.65
r_scbond_it	4.351
r_angle_refined_deg	3.101
r_mcangle_it	2.922
r_mcbond_it	1.754
r_symmetry_vdw_refined	0.67
r_symmetry_hbond_refined	0.542
r_chiral_restr	0.283
r_nbd_refined	0.235

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	6.391
r_dihedral_angle_1_deg	5.65
r_scbond_it	4.351
r_angle_refined_deg	3.101
r_mcangle_it	2.922
r_mcbond_it	1.754
r_symmetry_vdw_refined	0.67
r_symmetry_hbond_refined	0.542
r_chiral_restr	0.283
r_nbd_refined	0.235
r_xyhbond_nbd_refined	0.158
r_bond_refined_d	0.043
r_gen_planes_refined	0.017

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4002
Nucleic Acid Atoms
Solvent Atoms	286
Heterogen Atoms	81

Software

Software
Software Name	Purpose
REFMAC	refinement
ADSC	data collection
SCALEPACK	data scaling
AMoRE	phasing

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.