5FSE

2.07 A resolution 1,4-Benzoquinone inhibited Sporosarcina pasteurii urease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-11
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 63 2 2
Unit cell lengths	131.834, 131.834, 188.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	114.170 - 2.070
R-factor	0.14717
Rwork	0.145
R-free	0.19194
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ac7
RMSD bond length	0.017
RMSD bond angle	1.807
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CCP4
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	188.580	2.130
High resolution limit [Å]	2.070	2.070
Rmerge	0.140	0.910
Number of reflections	58491
<I/σ(I)>	9	1.6
Completeness [%]	98.8	97.6
Redundancy	4.4	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.3		1.8 M AMMONIUM SULFATE, 50 MM SODIUM CITRATE BUFFER PH 6.3