Experiment: 3CKI

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5	309	100 mM sodium acetate/acetic acid, 25% polyethylene glycol 3,350, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 309K

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.18

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	100	CCD	MAR CCD 165 mm	MIRRORS	2006-12-13	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MAR CCD 165 mm	MIRRORS	2006-12-13	M	MAD

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	2.3	20	91	0.054	31.6	3.7		16708			28.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.3	2.38	98.9		0.167	8.2	4

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-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1BKC	2.3	19.59	16125	18136	922	99.2	0.234	0.234	0.284	RANDOM	46.3

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]
-0.6			1.93		-1.33

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	23.1
c_scangle_it	4.72
c_mcangle_it	3.81
c_scbond_it	3.35
c_mcbond_it	2.38
c_angle_deg	1.4
c_improper_angle_d	0.83
c_bond_d	0.008
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	23.1
c_scangle_it	4.72
c_mcangle_it	3.81
c_scbond_it	3.35
c_mcbond_it	2.38
c_angle_deg	1.4
c_improper_angle_d	0.83
c_bond_d	0.008
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_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot