1JGJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1C3W

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	cubic lipid phase	5.3	295	CUBIC LIPID PHASE WITH MO, PRECIPITANT KCL, pH 5.3, cubic lipid phase, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
3.13	60.75

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	ID13	2001-04-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID13		ESRF	ID13

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	2.4	20	92.2	0.085	5.7	7.5		10704

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)
	2.4	2.44	92		0.44

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	1C3W	2.4	20	10704	901	92.2	0.233	0.233	0.28	RANDOM

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]
-4.69			-3.962		8.651

RMS Deviations
Key	Refinement Restraint Deviation
c_scangle_it	2.498
c_scbond_it	2.078
c_mcangle_it	1.735
c_angle_deg	1.297
c_mcbond_it	1.253
c_bond_d	0.00835
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na

RMS Deviations
Key	Refinement Restraint Deviation
c_scangle_it	2.498
c_scbond_it	2.078
c_mcangle_it	1.735
c_angle_deg	1.297
c_mcbond_it	1.253
c_bond_d	0.00835
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d
c_improper_angle_d_na
c_improper_angle_d_prot