Experiment: 3PCQ

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1JB0	PDB entry 1JB0

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.4	277	0.008 M MAGNESIUM SULFATE, 0.005 M MES PH 6.4, 0.02% BETA-DODECYLMALTOSIDE, Batch nanocrystallization, temperature 277K

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 281	�� = 90
b = 281	�� = 90
c = 165.2	�� = 120

Symmetry
Space Group	P 63

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	288	PNCCD	CFEL-ASG MULTIPURPOSE (CAMP)	KB MIRRORS	2009-12-13	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	ADSC QUANTUM 315r		2010-07-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	FREE ELECTRON LASER	SLAC LCLS BEAMLINE AMO		SLAC LCLS	AMO
2	SYNCHROTRON	ALS BEAMLINE 8.2.2		ALS	8.2.2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	8.66	243.47	91.52	11.11	738	6677	6111	-3	-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	8.66	9	70.5		2.75	11	474

Refinement

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1JB0	8.984	81.12	6677	5404	187	98.5	0.25118	0.25185	0.2318	RANDOM	46.257

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]
36.87			36.87		-73.73

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	17393
Nucleic Acid Atoms
Solvent Atoms	200
Heterogen Atoms	6603

Software

Software
Software Name	Purpose
LCLS	data collection
CASS	data collection
IDL	data collection
REFMAC	refinement
CrystFEL	data reduction
Monte	data scaling
REFMAC	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.