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

Data quality metrics extracted from 5xj2.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": "9e7645c9cfa82d93d079f03d8247317e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 63.384,
    "b": 94.916,
    "c": 164.164,
    "alpha": 90.00,
    "beta": 95.93,
    "gamma": 90.00
  },
  "wavelengths": [0.97760],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,2.850],
    "number_observations": 215130,
    "number_observations_unique": 45742,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.366
      },
      {
        "type": "R(meas)",
        "value": 0.409
      },
      {
        "type": "R(pim)",
        "value": 0.180
      },
      {
        "type": "I/SigI",
        "value": 2.900
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 4.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.900,2.850],
      "number_observations_unique": 2326,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.991
        },
        {
          "type": "R(meas)",
          "value": 1.126
        },
        {
          "type": "R(pim)",
          "value": 0.525
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.614
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.900],
      "number_observations_unique": 2237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.065
        },
        {
          "type": "R(meas)",
          "value": 1.203
        },
        {
          "type": "R(pim)",
          "value": 0.551
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.677
        }
      ]
    },
    {
      "resolution_limits": [3.010,2.950],
      "number_observations_unique": 2281,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.993
        },
        {
          "type": "R(meas)",
          "value": 1.119
        },
        {
          "type": "R(pim)",
          "value": 0.507
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.689
        }
      ]
    },
    {
      "resolution_limits": [3.070,3.010],
      "number_observations_unique": 2253,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.988
        },
        {
          "type": "R(meas)",
          "value": 1.113
        },
        {
          "type": "R(pim)",
          "value": 0.505
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.727
        }
      ]
    },
    {
      "resolution_limits": [3.140,3.070],
      "number_observations_unique": 2265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.894
        },
        {
          "type": "R(meas)",
          "value": 1.008
        },
        {
          "type": "R(pim)",
          "value": 0.458
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.706
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.140],
      "number_observations_unique": 2275,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.861
        },
        {
          "type": "R(meas)",
          "value": 0.968
        },
        {
          "type": "R(pim)",
          "value": 0.433
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.787
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.210],
      "number_observations_unique": 2285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.755
        },
        {
          "type": "R(meas)",
          "value": 0.843
        },
        {
          "type": "R(pim)",
          "value": 0.371
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.852
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.290],
      "number_observations_unique": 2270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.624
        },
        {
          "type": "R(meas)",
          "value": 0.701
        },
        {
          "type": "R(pim)",
          "value": 0.314
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.860
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.380],
      "number_observations_unique": 2279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.569
        },
        {
          "type": "R(meas)",
          "value": 0.634
        },
        {
          "type": "R(pim)",
          "value": 0.278
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.782
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.480],
      "number_observations_unique": 2269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.473
        },
        {
          "type": "R(meas)",
          "value": 0.524
        },
        {
          "type": "R(pim)",
          "value": 0.225
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.590],
      "number_observations_unique": 2292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "R(meas)",
          "value": 0.474
        },
        {
          "type": "R(pim)",
          "value": 0.204
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.946
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.720],
      "number_observations_unique": 2271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.402
        },
        {
          "type": "R(meas)",
          "value": 0.446
        },
        {
          "type": "R(pim)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [4.040,3.870],
      "number_observations_unique": 2277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "R(meas)",
          "value": 0.383
        },
        {
          "type": "R(pim)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [4.260,4.040],
      "number_observations_unique": 2310,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.296
        },
        {
          "type": "R(pim)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.260],
      "number_observations_unique": 2286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.235
        },
        {
          "type": "R(pim)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [4.870,4.520],
      "number_observations_unique": 2290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.200
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [5.360,4.870],
      "number_observations_unique": 2287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "R(meas)",
          "value": 0.214
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [6.130,5.360],
      "number_observations_unique": 2297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [7.720,6.130],
      "number_observations_unique": 2313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "R(meas)",
          "value": 0.195
        },
        {
          "type": "R(pim)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [40.000,7.720],
      "number_observations_unique": 2379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	2.950
High resolution limit [Å]	2.850	7.720	2.900
R(merge)	0.3660	0.0890	1.0650
R(meas)	0.4090	0.0990	1.2030
R(pim)	0.1800	0.0430	0.5510
CC(1/2)	-	0.992	0.677
Completeness [%]	99.9	100.0	99.7
Multiplicity	4.7	4.7	4.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
40.000	-	7.720	0.0890	0.0990	0.0430	0.992	100.0	4.7
7.720	-	6.130	0.1750	0.1950	0.0840	0.986	99.7	4.9
6.130	-	5.360	0.2140	0.2370	0.1010	0.983	100.0	5.2
5.360	-	4.870	0.1920	0.2140	0.0930	0.986	99.7	4.8
4.870	-	4.520	0.1790	0.2000	0.0880	0.981	100.0	4.8
4.520	-	4.260	0.2100	0.2350	0.1050	0.966	100.0	4.7
4.260	-	4.040	0.2660	0.2960	0.1280	0.973	99.9	4.9
4.040	-	3.870	0.3450	0.3830	0.1650	0.966	99.9	5.0
3.870	-	3.720	0.4020	0.4460	0.1920	0.956	100.0	5.0
3.720	-	3.590	0.4270	0.4740	0.2040	0.946	100.0	5.0
3.590	-	3.480	0.4730	0.5240	0.2250	0.949	100.0	5.0
3.480	-	3.380	0.5690	0.6340	0.2780	0.782	100.0	4.8
3.380	-	3.290	0.6240	0.7010	0.3140	0.860	100.0	4.5
3.290	-	3.210	0.7550	0.8430	0.3710	0.852	99.9	4.7
3.210	-	3.140	0.8610	0.9680	0.4330	0.787	99.8	4.5
3.140	-	3.070	0.8940	1.0080	0.4580	0.706	99.7	4.3
3.070	-	3.010	0.9880	1.1130	0.5050	0.727	99.7	4.3
3.010	-	2.950	0.9930	1.1190	0.5070	0.689	99.6	4.4
2.950	-	2.900	1.0650	1.2030	0.5510	0.677	99.7	4.3
2.900	-	2.850	0.9910	1.1260	0.5250	0.614	99.9	4.1