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

Data quality metrics extracted from 7jp7.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": "70ceba0c01f50bc502f6b7c7509e9052",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 68.150,
    "b": 68.150,
    "c": 53.785,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.92000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.200],
    "number_observations_unique": 3636,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.087
      },
      {
        "type": "R(meas)",
        "value": 0.092
      },
      {
        "type": "R(pim)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 3.700
      },
      {
        "type": "Completeness",
        "value": 79.000
      },
      {
        "type": "Redundancy",
        "value": 8.400
      },
      {
        "type": "CC(1/2)",
        "value": 0.879
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.260,3.200],
      "number_observations_unique": 107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "R(meas)",
          "value": 0.258
        },
        {
          "type": "R(pim)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 43.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.310,3.260],
      "number_observations_unique": 103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.552
        },
        {
          "type": "R(meas)",
          "value": 0.603
        },
        {
          "type": "R(pim)",
          "value": 0.233
        },
        {
          "type": "Completeness",
          "value": 46.200
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.872
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.310],
      "number_observations_unique": 114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "R(meas)",
          "value": 0.350
        },
        {
          "type": "R(pim)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 51.600
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [3.450,3.380],
      "number_observations_unique": 129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.487
        },
        {
          "type": "R(meas)",
          "value": 0.521
        },
        {
          "type": "R(pim)",
          "value": 0.179
        },
        {
          "type": "Completeness",
          "value": 52.700
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.934
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.450],
      "number_observations_unique": 131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.552
        },
        {
          "type": "R(meas)",
          "value": 0.591
        },
        {
          "type": "R(pim)",
          "value": 0.207
        },
        {
          "type": "Completeness",
          "value": 63.300
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.898
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.520],
      "number_observations_unique": 158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.608
        },
        {
          "type": "R(meas)",
          "value": 0.651
        },
        {
          "type": "R(pim)",
          "value": 0.226
        },
        {
          "type": "Completeness",
          "value": 62.900
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.869
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.600],
      "number_observations_unique": 139,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.523
        },
        {
          "type": "R(meas)",
          "value": 0.561
        },
        {
          "type": "R(pim)",
          "value": 0.196
        },
        {
          "type": "Completeness",
          "value": 64.100
        },
        {
          "type": "Redundancy",
          "value": 7.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.899
        }
      ]
    },
    {
      "resolution_limits": [3.790,3.690],
      "number_observations_unique": 163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.710
        },
        {
          "type": "R(meas)",
          "value": 0.757
        },
        {
          "type": "R(pim)",
          "value": 0.258
        },
        {
          "type": "Completeness",
          "value": 68.200
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.878
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.790],
      "number_observations_unique": 178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.634
        },
        {
          "type": "R(meas)",
          "value": 0.681
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 75.700
        },
        {
          "type": "Redundancy",
          "value": 7.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.910],
      "number_observations_unique": 170,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.650
        },
        {
          "type": "R(meas)",
          "value": 0.699
        },
        {
          "type": "R(pim)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 81.300
        },
        {
          "type": "Redundancy",
          "value": 6.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.899
        }
      ]
    },
    {
      "resolution_limits": [4.180,4.030],
      "number_observations_unique": 209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.476
        },
        {
          "type": "R(meas)",
          "value": 0.504
        },
        {
          "type": "R(pim)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 84.600
        },
        {
          "type": "Redundancy",
          "value": 8.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [4.340,4.180],
      "number_observations_unique": 209,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "R(meas)",
          "value": 0.504
        },
        {
          "type": "R(pim)",
          "value": 0.157
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 9.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [4.540,4.340],
      "number_observations_unique": 222,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "R(meas)",
          "value": 0.447
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 9.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [4.780,4.540],
      "number_observations_unique": 228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.362
        },
        {
          "type": "R(meas)",
          "value": 0.381
        },
        {
          "type": "R(pim)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.780],
      "number_observations_unique": 217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "R(meas)",
          "value": 0.250
        },
        {
          "type": "R(pim)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [5.470,5.080],
      "number_observations_unique": 244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 9.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [6.020,5.470],
      "number_observations_unique": 217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [6.890,6.020],
      "number_observations_unique": 233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [8.670,6.890],
      "number_observations_unique": 238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,8.670],
      "number_observations_unique": 227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.200	8.670	3.260
R(merge)	0.0870	0.0460	0.5520
R(meas)	0.0920	0.0480	0.6030
R(pim)	0.0290	0.0150	0.2330
CC(1/2)	0.879	0.999	0.872
Completeness [%]	79.0	100.0	46.2
Multiplicity	8.4	10.3	4.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	8.670	0.0460	0.0480	0.0150	0.999	100.0	10.3
8.670	-	6.890	0.0830	0.0870	0.0270	0.996	100.0	10.1
6.890	-	6.020	0.1130	0.1180	0.0350	0.993	100.0	10.8
6.020	-	5.470	0.1370	0.1440	0.0430	0.991	100.0	10.8
5.470	-	5.080	0.1830	0.1930	0.0630	0.989	100.0	9.2
5.080	-	4.780	0.2370	0.2500	0.0780	0.990	100.0	9.6
4.780	-	4.540	0.3620	0.3810	0.1180	0.971	99.1	9.5
4.540	-	4.340	0.4240	0.4470	0.1390	0.954	94.9	9.0
4.340	-	4.180	0.4780	0.5040	0.1570	0.957	93.3	9.0
4.180	-	4.030	0.4760	0.5040	0.1640	0.949	84.6	8.2
4.030	-	3.910	0.6500	0.6990	0.2510	0.899	81.3	6.8
3.910	-	3.790	0.6340	0.6810	0.2410	0.923	75.7	7.0
3.790	-	3.690	0.7100	0.7570	0.2580	0.878	68.2	7.0
3.690	-	3.600	0.5230	0.5610	0.1960	0.899	64.1	7.2
3.600	-	3.520	0.6080	0.6510	0.2260	0.869	62.9	6.3
3.520	-	3.450	0.5520	0.5910	0.2070	0.898	63.3	6.5
3.450	-	3.380	0.4870	0.5210	0.1790	0.934	52.7	6.0
3.380	-	3.310	0.3290	0.3500	0.1170	0.948	51.6	6.5
3.310	-	3.260	0.5520	0.6030	0.2330	0.872	46.2	4.3
3.260	-	3.200	0.2360	0.2580	0.1030	0.948	43.9	4.2