6BY1

E. coli pH03H9 complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	211.656, 433.909, 623.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.994 - 3.940
R-factor	0.2494
Rwork	0.249
R-free	0.26920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4v9d
RMSD bond length	0.004
RMSD bond angle	0.954
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.994	59.994	4.040
High resolution limit [Å]	3.940	30.000	3.940
Rmerge	0.571	0.039	2.465
Rmeas	0.609	0.042	2.693
Number of reflections	501982	1073	36044
<I/σ(I)>	3.58	37.94	0.85
Completeness [%]	99.9	81.9	99.8
Redundancy	8.172	7.014	6.141
CC(1/2)	0.994	0.999	0.275

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	PEG 2000, PEP629, potassium thiocyanate, tris acetate