Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 7lop.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "78a47b3409f4b7c5fe563e38cac959af",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 85.995,
    "b": 132.884,
    "c": 111.326,
    "alpha": 90.00,
    "beta": 100.68,
    "gamma": 90.00
  },
  "wavelengths": [1.03370],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.246],
    "number_observations_unique": 115448,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.146
      },
      {
        "type": "R(meas)",
        "value": 0.174
      },
      {
        "type": "R(pim)",
        "value": 0.094
      },
      {
        "type": "I/SigI",
        "value": 4.300
      },
      {
        "type": "Completeness",
        "value": 98.900
      },
      {
        "type": "Redundancy",
        "value": 3.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.290,2.250],
      "number_observations_unique": 5324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.638
        },
        {
          "type": "R(meas)",
          "value": 0.795
        },
        {
          "type": "R(pim)",
          "value": 0.466
        },
        {
          "type": "Completeness",
          "value": 91.500
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.615
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.290],
      "number_observations_unique": 5556,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.602
        },
        {
          "type": "R(meas)",
          "value": 0.739
        },
        {
          "type": "R(pim)",
          "value": 0.424
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.673
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.330],
      "number_observations_unique": 5674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.591
        },
        {
          "type": "R(meas)",
          "value": 0.718
        },
        {
          "type": "R(pim)",
          "value": 0.401
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.708
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.380],
      "number_observations_unique": 5767,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.556
        },
        {
          "type": "R(meas)",
          "value": 0.669
        },
        {
          "type": "R(pim)",
          "value": 0.368
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.743
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.420],
      "number_observations_unique": 5822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.505
        },
        {
          "type": "R(meas)",
          "value": 0.606
        },
        {
          "type": "R(pim)",
          "value": 0.331
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.775
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.480],
      "number_observations_unique": 5782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "R(meas)",
          "value": 0.555
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.810
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.530],
      "number_observations_unique": 5859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.382
        },
        {
          "type": "R(meas)",
          "value": 0.464
        },
        {
          "type": "R(pim)",
          "value": 0.259
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.838
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.600],
      "number_observations_unique": 5793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.361
        },
        {
          "type": "R(meas)",
          "value": 0.433
        },
        {
          "type": "R(pim)",
          "value": 0.236
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.867
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.670],
      "number_observations_unique": 5779,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "R(meas)",
          "value": 0.379
        },
        {
          "type": "R(pim)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.893
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.750],
      "number_observations_unique": 5849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "R(meas)",
          "value": 0.335
        },
        {
          "type": "R(pim)",
          "value": 0.174
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.916
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.830],
      "number_observations_unique": 5820,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "R(meas)",
          "value": 0.290
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.940],
      "number_observations_unique": 5809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "R(pim)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.952
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.050],
      "number_observations_unique": 5844,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.190],
      "number_observations_unique": 5809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "R(pim)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.570,3.360],
      "number_observations_unique": 5834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.850,3.570],
      "number_observations_unique": 5789,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.230,3.850],
      "number_observations_unique": 5768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.850,4.230],
      "number_observations_unique": 5763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [6.100,4.850],
      "number_observations_unique": 5868,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.100],
      "number_observations_unique": 5939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.071
        },
        {
          "type": "R(pim)",
          "value": 0.038
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.246	6.100	2.290
R(merge)	0.1460	0.0600	0.6020
R(meas)	0.1740	0.0710	0.7390
R(pim)	0.0940	0.0380	0.4240
CC(1/2)	-	0.995	0.673
Completeness [%]	98.9	99.7	95.6
Multiplicity	3.2	3.3	2.6

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.100	0.0600	0.0710	0.0380	0.995	99.7	3.3
6.100	-	4.850	0.0670	0.0790	0.0420	0.992	99.5	3.5
4.850	-	4.230	0.0680	0.0810	0.0430	0.991	98.5	3.5
4.230	-	3.850	0.0820	0.0990	0.0540	0.989	98.6	3.3
3.850	-	3.570	0.1010	0.1220	0.0680	0.981	99.1	3.1
3.570	-	3.360	0.1220	0.1460	0.0800	0.976	99.7	3.3
3.360	-	3.190	0.1490	0.1760	0.0940	0.971	99.9	3.5
3.190	-	3.050	0.1740	0.2060	0.1090	0.962	100.0	3.5
3.050	-	2.940	0.2110	0.2490	0.1300	0.952	99.9	3.6
2.940	-	2.830	0.2460	0.2900	0.1500	0.948	100.0	3.7
2.830	-	2.750	0.2840	0.3350	0.1740	0.916	99.9	3.6
2.750	-	2.670	0.3160	0.3790	0.2080	0.893	100.0	3.3
2.670	-	2.600	0.3610	0.4330	0.2360	0.867	99.9	3.3
2.600	-	2.530	0.3820	0.4640	0.2590	0.838	99.9	3.1
2.530	-	2.480	0.4620	0.5550	0.3040	0.810	99.8	3.2
2.480	-	2.420	0.5050	0.6060	0.3310	0.775	99.7	3.2
2.420	-	2.380	0.5560	0.6690	0.3680	0.743	99.3	3.1
2.380	-	2.330	0.5910	0.7180	0.4010	0.708	97.8	2.9
2.330	-	2.290	0.6020	0.7390	0.4240	0.673	95.6	2.6
2.290	-	2.250	0.6380	0.7950	0.4660	0.615	91.5	2.4