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

Data quality metrics extracted from 5yot.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": "e850f2c59b34ab4b65a9b5d399f7dead",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 70.141,
    "b": 130.454,
    "c": 94.836,
    "alpha": 90.00,
    "beta": 94.46,
    "gamma": 90.00
  },
  "wavelengths": [0.90000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.00,1.98],
    "number_observations_unique": 109351,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "R(meas)",
        "value": 0.117
      },
      {
        "type": "R(pim)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 11.800
      },
      {
        "type": "Completeness",
        "value": 93.900
      },
      {
        "type": "Redundancy",
        "value": 3.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.032,1.981],
      "number_observations_unique": 5388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.617
        },
        {
          "type": "R(meas)",
          "value": 0.717
        },
        {
          "type": "R(pim)",
          "value": 0.361
        },
        {
          "type": "Completeness",
          "value": 93.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.714
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "number_observations_unique": 5401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.574
        },
        {
          "type": "R(meas)",
          "value": 0.665
        },
        {
          "type": "R(pim)",
          "value": 0.333
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.788
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.070],
      "number_observations_unique": 5345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.504
        },
        {
          "type": "R(meas)",
          "value": 0.585
        },
        {
          "type": "R(pim)",
          "value": 0.293
        },
        {
          "type": "Completeness",
          "value": 93.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.790
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.110],
      "number_observations_unique": 5350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "R(meas)",
          "value": 0.521
        },
        {
          "type": "R(pim)",
          "value": 0.260
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.845
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 5313,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.408
        },
        {
          "type": "R(meas)",
          "value": 0.473
        },
        {
          "type": "R(pim)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.797
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 5322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(meas)",
          "value": 0.400
        },
        {
          "type": "R(pim)",
          "value": 0.199
        },
        {
          "type": "Completeness",
          "value": 91.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.890
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 5321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.328
        },
        {
          "type": "R(meas)",
          "value": 0.379
        },
        {
          "type": "R(pim)",
          "value": 0.188
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 5301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.320
        },
        {
          "type": "R(pim)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 91.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.941
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "number_observations_unique": 5290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.305
        },
        {
          "type": "R(pim)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.440],
      "number_observations_unique": 5236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.249
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "number_observations_unique": 5224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "R(pim)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 89.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.967
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "number_observations_unique": 5298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "R(meas)",
          "value": 0.216
        },
        {
          "type": "R(pim)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 90.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.747
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.710],
      "number_observations_unique": 5267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "R(pim)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.840],
      "number_observations_unique": 5407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.145
        },
        {
          "type": "R(pim)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.990],
      "number_observations_unique": 5637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "R(meas)",
          "value": 0.135
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.968
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.170],
      "number_observations_unique": 5768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "R(meas)",
          "value": 0.103
        },
        {
          "type": "R(pim)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.420],
      "number_observations_unique": 5830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.310,3.760],
      "number_observations_unique": 5851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.430,4.310],
      "number_observations_unique": 5875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.056
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.430],
      "number_observations_unique": 5927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	50.000	2.070
High resolution limit [Å]	1.980	5.430	2.030
R(merge)	0.1010	0.0470	0.5740
R(meas)	0.1170	0.0540	0.6650
R(pim)	0.0570	0.0260	0.3330
CC(1/2)	-	0.994	0.788
Completeness [%]	93.9	99.9	92.0
Multiplicity	3.9	4.2	3.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.430	0.0470	0.0540	0.0260	0.994	99.9	4.2
5.430	-	4.310	0.0490	0.0560	0.0270	0.995	99.9	4.2
4.310	-	3.760	0.0600	0.0680	0.0330	0.995	100.0	4.2
3.760	-	3.420	0.0700	0.0810	0.0390	0.993	100.0	4.1
3.420	-	3.170	0.0890	0.1030	0.0500	0.988	99.2	3.9
3.170	-	2.990	0.1170	0.1350	0.0670	0.968	96.4	3.8
2.990	-	2.840	0.1260	0.1450	0.0710	0.982	92.8	3.8
2.840	-	2.710	0.1410	0.1630	0.0800	0.981	91.1	3.8
2.710	-	2.610	0.1870	0.2160	0.1080	0.747	90.7	3.8
2.610	-	2.520	0.1870	0.2160	0.1060	0.967	89.7	3.8
2.520	-	2.440	0.2150	0.2490	0.1230	0.957	90.2	3.8
2.440	-	2.370	0.2640	0.3050	0.1510	0.930	90.6	3.8
2.370	-	2.310	0.2770	0.3200	0.1580	0.941	91.4	3.8
2.310	-	2.250	0.3280	0.3790	0.1880	0.914	91.6	3.8
2.250	-	2.200	0.3460	0.4000	0.1990	0.890	91.9	3.7
2.200	-	2.150	0.4080	0.4730	0.2350	0.797	91.4	3.7
2.150	-	2.110	0.4500	0.5210	0.2600	0.845	92.3	3.7
2.110	-	2.070	0.5040	0.5850	0.2930	0.790	93.0	3.7
2.070	-	2.030	0.5740	0.6650	0.3330	0.788	92.0	3.7
2.032	-	1.981	0.6170	0.7170	0.3610	0.714	93.2	3.7