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

Data quality metrics extracted from 4zqd.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": "353ec0ceb438a079cddba4ba3cefaea3",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 49.123,
    "b": 76.334,
    "c": 97.985,
    "alpha": 89.91,
    "beta": 89.99,
    "gamma": 73.18
  },
  "wavelengths": [0.97929],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.870],
    "number_observations": 77269,
    "number_observations_unique": 30404,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.121
      },
      {
        "type": "R(meas)",
        "value": 0.151
      },
      {
        "type": "R(pim)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 10.300
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 2.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.920,2.870],
      "number_observations_unique": 1396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.747
        },
        {
          "type": "R(meas)",
          "value": 0.958
        },
        {
          "type": "R(pim)",
          "value": 0.590
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 2.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.444
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.920],
      "number_observations_unique": 1447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.766
        },
        {
          "type": "R(meas)",
          "value": 0.980
        },
        {
          "type": "R(pim)",
          "value": 0.602
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 2.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.371
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.970],
      "number_observations_unique": 1496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.632
        },
        {
          "type": "R(meas)",
          "value": 0.809
        },
        {
          "type": "R(pim)",
          "value": 0.496
        },
        {
          "type": "Completeness",
          "value": 95.900
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.547
        }
      ]
    },
    {
      "resolution_limits": [3.090,3.030],
      "number_observations_unique": 1535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.589
        },
        {
          "type": "R(meas)",
          "value": 0.753
        },
        {
          "type": "R(pim)",
          "value": 0.461
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 2.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.524
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.090],
      "number_observations_unique": 1498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.500
        },
        {
          "type": "R(meas)",
          "value": 0.640
        },
        {
          "type": "R(pim)",
          "value": 0.393
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.609
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.160],
      "number_observations_unique": 1555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.422
        },
        {
          "type": "R(meas)",
          "value": 0.537
        },
        {
          "type": "R(pim)",
          "value": 0.326
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.728
        }
      ]
    },
    {
      "resolution_limits": [3.310,3.230],
      "number_observations_unique": 1525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.371
        },
        {
          "type": "R(meas)",
          "value": 0.470
        },
        {
          "type": "R(pim)",
          "value": 0.285
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.762
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.310],
      "number_observations_unique": 1523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.343
        },
        {
          "type": "R(pim)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.854
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.400],
      "number_observations_unique": 1541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "R(meas)",
          "value": 0.288
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [3.620,3.500],
      "number_observations_unique": 1501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "R(meas)",
          "value": 0.234
        },
        {
          "type": "R(pim)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [3.740,3.620],
      "number_observations_unique": 1555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.270
        },
        {
          "type": "R(pim)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.207
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.740],
      "number_observations_unique": 1539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.174
        },
        {
          "type": "R(pim)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.890],
      "number_observations_unique": 1548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [4.290,4.070],
      "number_observations_unique": 1505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.115
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.550,4.290],
      "number_observations_unique": 1538,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [4.910,4.550],
      "number_observations_unique": 1553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.098
        },
        {
          "type": "R(pim)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [5.400,4.910],
      "number_observations_unique": 1544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "R(pim)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [6.180,5.400],
      "number_observations_unique": 1540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [7.780,6.180],
      "number_observations_unique": 1541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.780],
      "number_observations_unique": 1524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 2.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.970
High resolution limit [Å]	2.870	7.780	2.920
R(merge)	0.1210	0.1040	0.7660
R(meas)	0.1510	0.1290	0.9800
R(pim)	0.0890	0.0740	0.6020
CC(1/2)	-	0.968	0.371
Completeness [%]	97.9	98.3	94.0
Multiplicity	2.5	2.6	2.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.780	0.1040	0.1290	0.0740	0.968	98.3	2.6
7.780	-	6.180	0.0940	0.1180	0.0690	0.945	99.4	2.6
6.180	-	5.400	0.0890	0.1110	0.0650	0.968	99.4	2.6
5.400	-	4.910	0.0840	0.1040	0.0610	0.979	99.2	2.6
4.910	-	4.550	0.0780	0.0980	0.0570	0.981	99.0	2.6
4.550	-	4.290	0.0820	0.1020	0.0600	0.966	99.3	2.6
4.290	-	4.070	0.0930	0.1150	0.0680	0.981	98.8	2.6
4.070	-	3.890	0.1190	0.1510	0.0900	0.958	98.9	2.6
3.890	-	3.740	0.1380	0.1740	0.1030	0.955	98.8	2.6
3.740	-	3.620	0.2070	0.2700	0.1710	0.207	98.7	2.6
3.620	-	3.500	0.1850	0.2340	0.1410	0.920	98.6	2.6
3.500	-	3.400	0.2270	0.2880	0.1750	0.884	98.2	2.6
3.400	-	3.310	0.2700	0.3430	0.2080	0.854	98.3	2.6
3.310	-	3.230	0.3710	0.4700	0.2850	0.762	98.5	2.6
3.230	-	3.160	0.4220	0.5370	0.3260	0.728	97.9	2.6
3.160	-	3.090	0.5000	0.6400	0.3930	0.609	98.4	2.5
3.090	-	3.030	0.5890	0.7530	0.4610	0.524	97.6	2.4
3.030	-	2.970	0.6320	0.8090	0.4960	0.547	95.9	2.4
2.970	-	2.920	0.7660	0.9800	0.6020	0.371	94.0	2.3
2.920	-	2.870	0.7470	0.9580	0.5900	0.444	91.1	2.2