4C8I

IspF (Burkholderia cenocepacia) citrate complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-06-14
Detector	RIGAKU RAXIS IV PLUS PLUS
Spacegroup name	C 1 2 1
Unit cell lengths	131.700, 52.460, 72.140
Unit cell angles	90.00, 94.62, 90.00

Refinement procedure

Resolution	22.810 - 2.000
R-factor	0.15795
Rwork	0.156
R-free	0.19792
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c8e
RMSD bond length	0.020
RMSD bond angle	2.101
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.900	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.030	0.080
Number of reflections	33460
<I/σ(I)>	23.9	12.8
Completeness [%]	99.4	96.1
Redundancy	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	SITTING DROP VAPOUR DIFFUSION. BCISPF SAMPLE: 10MG/ML IN 100 MM NACL, 100 MM SODIUM FORMATE, PH 5.0. RESERVOIR: 5% W/V PEG 1000, 36% V/V ETHANOL, 100 MM NA2HPO4, 100MM CITRIC ACID, PH 4.2. 1.5 MICROLITRES OF SAMPLE WERE MIXED WITH 3 MICROLITRES RESERVOIR AT 20 DEGREES C.