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

Data quality metrics extracted from 8d4r.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": "f1afd36f7155da8993af28f6084e0ddc",
  "space_group_name": "P 63",
  "unit_cell": {
    "a": 125.474,
    "b": 125.474,
    "c": 315.834,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.03316],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.800],
    "number_observations": 105995,
    "number_observations_unique": 27342,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.163
      },
      {
        "type": "R(meas)",
        "value": 0.188
      },
      {
        "type": "R(pim)",
        "value": 0.093
      },
      {
        "type": "I/SigI",
        "value": 5.100
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 3.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.870,3.800],
      "number_observations_unique": 1327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.206
        },
        {
          "type": "R(meas)",
          "value": 1.425
        },
        {
          "type": "R(pim)",
          "value": 0.747
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.524
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.870],
      "number_observations_unique": 1322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.992
        },
        {
          "type": "R(meas)",
          "value": 1.170
        },
        {
          "type": "R(pim)",
          "value": 0.610
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.666
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.940],
      "number_observations_unique": 1375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.981
        },
        {
          "type": "R(meas)",
          "value": 1.145
        },
        {
          "type": "R(pim)",
          "value": 0.581
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.649
        }
      ]
    },
    {
      "resolution_limits": [4.090,4.010],
      "number_observations_unique": 1374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.895
        },
        {
          "type": "R(meas)",
          "value": 1.034
        },
        {
          "type": "R(pim)",
          "value": 0.512
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.761
        }
      ]
    },
    {
      "resolution_limits": [4.180,4.090],
      "number_observations_unique": 1363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.818
        },
        {
          "type": "R(meas)",
          "value": 0.946
        },
        {
          "type": "R(pim)",
          "value": 0.468
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.803
        }
      ]
    },
    {
      "resolution_limits": [4.280,4.180],
      "number_observations_unique": 1355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.695
        },
        {
          "type": "R(meas)",
          "value": 0.799
        },
        {
          "type": "R(pim)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.888
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.280],
      "number_observations_unique": 1360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.559
        },
        {
          "type": "R(meas)",
          "value": 0.643
        },
        {
          "type": "R(pim)",
          "value": 0.313
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.911
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.390],
      "number_observations_unique": 1380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.498
        },
        {
          "type": "R(meas)",
          "value": 0.573
        },
        {
          "type": "R(pim)",
          "value": 0.280
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.919
        }
      ]
    },
    {
      "resolution_limits": [4.640,4.500],
      "number_observations_unique": 1388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.399
        },
        {
          "type": "R(meas)",
          "value": 0.460
        },
        {
          "type": "R(pim)",
          "value": 0.226
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.640],
      "number_observations_unique": 1354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "R(meas)",
          "value": 0.408
        },
        {
          "type": "R(pim)",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.790],
      "number_observations_unique": 1373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.355
        },
        {
          "type": "R(pim)",
          "value": 0.173
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.960],
      "number_observations_unique": 1370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "R(meas)",
          "value": 0.323
        },
        {
          "type": "R(pim)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [5.390,5.160],
      "number_observations_unique": 1380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [5.670,5.390],
      "number_observations_unique": 1369,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.223
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "R(pim)",
          "value": 0.134
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.670],
      "number_observations_unique": 1372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [6.490,6.030],
      "number_observations_unique": 1371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.173
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [7.150,6.490],
      "number_observations_unique": 1371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [8.180,7.150],
      "number_observations_unique": 1386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.091
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [10.290,8.180],
      "number_observations_unique": 1387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,10.290],
      "number_observations_unique": 1365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.940
High resolution limit [Å]	3.800	10.290	3.870
R(merge)	0.1630	0.0360	0.9920
R(meas)	0.1880	0.0420	1.1700
R(pim)	0.0930	0.0200	0.6100
CC(1/2)	-	0.998	0.666
Completeness [%]	99.3	96.6	96.7
Multiplicity	3.9	3.9	3.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	10.290	0.0360	0.0420	0.0200	0.998	96.6	3.9
10.290	-	8.180	0.0470	0.0540	0.0270	0.996	99.5	3.9
8.180	-	7.150	0.0790	0.0910	0.0430	0.994	99.9	4.2
7.150	-	6.490	0.1290	0.1470	0.0700	0.986	99.9	4.3
6.490	-	6.030	0.1730	0.1970	0.0930	0.982	99.7	4.3
6.030	-	5.670	0.1990	0.2300	0.1140	0.969	99.5	3.8
5.670	-	5.390	0.2230	0.2610	0.1340	0.968	99.6	3.6
5.390	-	5.160	0.2490	0.2910	0.1470	0.960	99.6	3.7
5.160	-	4.960	0.2800	0.3230	0.1590	0.957	99.7	3.9
4.960	-	4.790	0.3080	0.3550	0.1730	0.955	99.9	3.9
4.790	-	4.640	0.3540	0.4080	0.2000	0.951	99.8	4.0
4.640	-	4.500	0.3990	0.4600	0.2260	0.944	99.8	3.9
4.500	-	4.390	0.4980	0.5730	0.2800	0.919	99.7	4.0
4.390	-	4.280	0.5590	0.6430	0.3130	0.911	99.6	4.0
4.280	-	4.180	0.6950	0.7990	0.3900	0.888	99.6	4.0
4.180	-	4.090	0.8180	0.9460	0.4680	0.803	99.9	3.9
4.090	-	4.010	0.8950	1.0340	0.5120	0.761	99.4	3.9
4.010	-	3.940	0.9810	1.1450	0.5810	0.649	99.2	3.6
3.940	-	3.870	0.9920	1.1700	0.6100	0.666	96.7	3.3
3.870	-	3.800	1.2060	1.4250	0.7470	0.524	98.7	3.4