1GM9

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
2.41	48.86

Symmetry
Space Group	P 1 21 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 MAR300			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B		EMBL/DESY, HAMBURG	BW7B

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	1.3	20	95.5	0.075	20.5	3.6		190229			15.8

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)
1	1.3	1.31	82		0.244	3.4

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 1PNK	1.8	30	74330	2297	96.5	0.153	0.19	RANDOM	16.9

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
p_transverse_tor	27.2
p_special_tor	15
p_staggered_tor	13.5
p_scangle_it	5.791
p_scbond_it	4.657
p_planar_tor	4.1
p_mcangle_it	2.84
p_mcbond_it	2.367
p_multtor_nbd	0.253
p_singtor_nbd	0.169

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	27.2
p_special_tor	15
p_staggered_tor	13.5
p_scangle_it	5.791
p_scbond_it	4.657
p_planar_tor	4.1
p_mcangle_it	2.84
p_mcbond_it	2.367
p_multtor_nbd	0.253
p_singtor_nbd	0.169
p_xyhbond_nbd	0.161
p_chiral_restr	0.143
p_planar_d	0.038
p_angle_d	0.034
p_plane_restr	0.0237
p_bond_d	0.017
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor