Experiment: 1GKZ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	293	VAPOR DIFFUSION, 20C, EQUAL AMOUNTS OF BCK (20 MG/ML IN 50 MM HEPES, PH 7.5, 1 M SODIUM CHLORIDE, 250 MM POTASSIUM CHLORIDE, 300 MM ARGININE, 20 MM BETA- MERCAPTOETHANOL, 2 MM BENZAMIDINE, 2 MM MG-ATPGAMMAS, 2 MM MAGNESIUM CHLORIDE, 0.5 MM PMSF, 10% (W/V) GLYCEROL) AND RESERVOIR (8%(W/V) PEG-6000, 5% (V/V) ETHYLENE GLYCOL, 1 M NACL, 20 MM BETA-MERCAPTOETHANOL)

Crystal Properties
Matthews coefficient	Solvent content
3.4	64

Symmetry
Space Group	P 42 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	SBC-CAT		2001-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM		APS	19-BM

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	2.2	40.77	99.5	0.032	41.7	6.3		32115		-3	52.1

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	2.2	2.24	99.9		0.565	2.7	6

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	BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE KINASE (BCK) COMLEXED WITH ATP-GAMMA-S	2.2	40.77	30799	1427	95.4	0.237	0.237	0.268	RANDOM	59.5

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]
2.53			2.53		-5.06

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22.8
c_scangle_it	3.39
c_mcangle_it	2.73
c_scbond_it	2.3
c_angle_deg	1.9
c_mcbond_it	1.64
c_improper_angle_d	1.29
c_bond_d	0.016
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22.8
c_scangle_it	3.39
c_mcangle_it	2.73
c_scbond_it	2.3
c_angle_deg	1.9
c_mcbond_it	1.64
c_improper_angle_d	1.29
c_bond_d	0.016
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