1QKM

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.1		6-9% (W/V) PEG 6000, 1.6-2.1M NACL, 0.1M TRIS-HCL, PH 8.1

Crystal Properties
Matthews coefficient	Solvent content
2.44	49

Symmetry
Space Group	P 61 2 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	ADSC CCD		1998-12-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.8	60	99.7	0.049	15	8		28523		-3	32.6

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)
1	1.8	1.83	100		0.433	4	8

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1ERE	1.8	55	28460	1441	99.7	0.215	0.252	RANDOM	41.3

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]
3.115	-1.138		3.116		-3.827

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	23.7
p_staggered_tor	16.1
p_scangle_it	3.745
p_mcangle_it	2.847
p_planar_tor	2.6
p_scbond_it	2.359
p_mcbond_it	1.851
p_multtor_nbd	0.361
p_singtor_nbd	0.181
p_chiral_restr	0.137

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	23.7
p_staggered_tor	16.1
p_scangle_it	3.745
p_mcangle_it	2.847
p_planar_tor	2.6
p_scbond_it	2.359
p_mcbond_it	1.851
p_multtor_nbd	0.361
p_singtor_nbd	0.181
p_chiral_restr	0.137
p_xyhbond_nbd	0.116
p_planar_d	0.041
p_angle_d	0.03
p_bond_d	0.013
p_plane_restr	0.012
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor