4Z6P

Structure of H200Q variant of Homoprotocatechuate 2,3-Dioxygenase from B.fuscum in complex with HPCA at 1.75 Ang resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 2
Unit cell lengths	110.794, 151.235, 96.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.540 - 1.750
R-factor	0.1479
Rwork	0.146
R-free	0.17660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ojt
RMSD bond length	0.011
RMSD bond angle	1.365
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.030	45.885	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.028	0.770
Rmeas	0.088
Rpim	0.039	0.014	0.388
Total number of observations	722159	22995	104344
Number of reflections	160940
<I/σ(I)>	12.6	33.3	2.1
Completeness [%]	98.8	95.3	99.5
Redundancy	4.5	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	14% PEG6000, 0.1M calcium chloride, 0.1M MES