Experiment: 3COK

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	294	100mM Sodium citrate pH 6.0, 16% PEG 4000, 200mM Ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.66

Symmetry
Space Group	P 21 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	KV mirrors	2004-02-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.9794	APS	31-ID

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	2.25	30	97.7	0.126	10.3	6.6		25883			36

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)
	2.25	2.37	95		0.83	3.7	6	3596

Statistics
Diffraction ID	Structure Solution 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	Unreleased structure of AurA	2.25	30	25844	1292	97.7	0.211	0.211	0.261	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]

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	1.505
r_bond_refined_d	0.013
r_bond_d_na
r_bond_d_prot
r_angle_d
r_angle_d_na
r_angle_d_prot
r_angle_deg_na
r_angle_deg_prot
r_dihedral_angle_d

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	1.505
r_bond_refined_d	0.013
r_bond_d_na
r_bond_d_prot
r_angle_d
r_angle_d_na
r_angle_d_prot
r_angle_deg_na
r_angle_deg_prot
r_dihedral_angle_d
r_dihedral_angle_d_na
r_dihedral_angle_d_prot
r_improper_angle_d
r_improper_angle_d_na
r_improper_angle_d_prot
r_mcbond_it
r_mcangle_it
r_scbond_it
r_scangle_it