Experiment: 6COA

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	6.5	293	Na-tartrate (0.52M), Na-ADA (0.1M), agarose gel (0.15% m/v). THE CRYSTALS WERE GROWN IN THE ADVANCED PROTEIN CRYSTALLIZATION FACILITY (APCF) ABOARD THE US SPACE SHUTTLE (MISSION STS-95) USING EITHER A DIALYSIS SETUP (3 CRYSTALS) OR A FREE-INTERFACE DIFFUSION SETUP (1 CRYSTAL)., pH 6.5, Dialysis in APCF reactor, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.92	57.82

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 58.53	�� = 90
b = 58.53	�� = 90
c = 151.35	�� = 90

Symmetry
Space Group	P 41 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	MARRESEARCH		1998-12-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B	0.8337	EMBL/DESY, HAMBURG	BW7B

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.2	20	99	0.036	0.036	26.5	7.2		82240			14.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.2	1.23	97.8		0.522	0.522	2.05	4.6

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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 1THW	1.2	19.96	78110	4130	98.96	0.1037	0.103	0.1171	RANDOM	22.388

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]
0.31			0.31		-0.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.598
r_sphericity_free	18.322
r_sphericity_bonded	18.056
r_dihedral_angle_4_deg	14.16
r_dihedral_angle_3_deg	11.016
r_dihedral_angle_1_deg	6.59
r_rigid_bond_restr	5.525
r_angle_refined_deg	1.5
r_angle_other_deg	0.951
r_chiral_restr	0.099

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.598
r_sphericity_free	18.322
r_sphericity_bonded	18.056
r_dihedral_angle_4_deg	14.16
r_dihedral_angle_3_deg	11.016
r_dihedral_angle_1_deg	6.59
r_rigid_bond_restr	5.525
r_angle_refined_deg	1.5
r_angle_other_deg	0.951
r_chiral_restr	0.099
r_bond_refined_d	0.011
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1539
Nucleic Acid Atoms
Solvent Atoms	235
Heterogen Atoms	10

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling
CNS	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.