1RYP

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.9		pH 6.9

Crystal Properties
Matthews coefficient	Solvent content
3.53	65.2

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	90	IMAGE PLATE	MARRESEARCH		1997-06-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	1.9	50	93.6	0.081	2	2.9		778118		2

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)
	1.97		93.6		0.487	2	1.8

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		PDB ENTRY 1PMA	1.9	50	2	752101	37408	90.5	0.286	0.286	0.33	36.4

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]
-4.4		4.5	13.9		-2.5

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	23.1
x_scangle_it	6.7
x_mcangle_it	4.6
x_scbond_it	4.6
x_mcbond_it	3.2
x_angle_deg	1.8
x_improper_angle_d	1.34
x_bond_d	0.011
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	23.1
x_scangle_it	6.7
x_mcangle_it	4.6
x_scbond_it	4.6
x_mcbond_it	3.2
x_angle_deg	1.8
x_improper_angle_d	1.34
x_bond_d	0.011
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot