1KNU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	294	CITRIC ACID, TRIS-HCL, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 294.0K

Crystal Properties
Matthews coefficient	Solvent content
2.73	54.87

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH		2000-09-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711	1.0292	MAX II	I711

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	2.5	40	97.3	0.076	13.05	3.2	22943	22943		-3	49.8

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)
	2.5	2.59	98		0.343	3.49	2.7	2293

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	PDB ENTRY 1PRG	2.5	39.89	22963	22963	1142	97.3	0.224	0.264	RANDOM	57.2

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]
2.22		1.16	16.18		-18.4

RMS Deviations
Key	Refinement Restraint Deviation
c_scangle_it	3.73
c_mcangle_it	3.05
c_scbond_it	2.45
c_mcbond_it	1.87
c_angle_deg	1.27
c_bond_d	0.0078
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na

RMS Deviations
Key	Refinement Restraint Deviation
c_scangle_it	3.73
c_mcangle_it	3.05
c_scbond_it	2.45
c_mcbond_it	1.87
c_angle_deg	1.27
c_bond_d	0.0078
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