6P2T

BshB from Bacillus subtilis complexed with citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0782
Spacegroup name	H 3 2
Unit cell lengths	98.538, 98.538, 184.877
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.480 - 1.853
R-factor	0.1732
Rwork	0.172
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ixd
RMSD bond length	0.007
RMSD bond angle	1.344
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.490	62.703	1.950
High resolution limit [Å]	1.853	5.860	1.853
Rmerge		0.047	1.485
Rmeas	0.109	0.050	1.538
Rpim	0.029	0.014	0.399
Total number of observations		12284	63284
Number of reflections	29650	1022	4277
<I/σ(I)>	16.8	41.9	2.8
Completeness [%]	100.0	99.8	100
Redundancy	14.4	12	14.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	10% PEG 3350, 100 mM sodium citrate tribasic, 10 mM HEPES, 25 mM NaCl, pH 8.3