Experiment: 1A95

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		9		XPRT WAS CRYSTALLISED FROM 15-20% PEG4000, 0.1 M BORATE PH 9.0, 0.1 M AMMONIUM PHOSPHATE

Crystal Properties
Matthews coefficient	Solvent content
2.15	43

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	289	IMAGE PLATE	RIGAKU RAXIS IIC	MIRRORS	1997-07-11	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

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	2	100	79.9	0.065	0.065	12	2.3		40863			12

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	2.07	61.8		0.226	2.3	1.5

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	1NUL	2	50	40785	4099	80	0.207	0.207	0.232	RANDOM R VALUE (WORKING + TEST SET) : NULL	26.7

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]

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	24.4
x_scangle_it	3.15
x_mcangle_it	2.31
x_scbond_it	1.93
x_mcbond_it	1.35
x_angle_deg	1.1
x_improper_angle_d	0.95
x_bond_d	0.005
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	24.4
x_scangle_it	3.15
x_mcangle_it	2.31
x_scbond_it	1.93
x_mcbond_it	1.35
x_angle_deg	1.1
x_improper_angle_d	0.95
x_bond_d	0.005
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