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

Data quality metrics extracted from 6pa2.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": "f23a3fb0db673ab2f88d7180429ebb39",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 62.180,
    "b": 124.475,
    "c": 81.737,
    "alpha": 90.00,
    "beta": 112.43,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.000,1.900],
    "number_observations": 284025,
    "number_observations_unique": 83714,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "R(meas)",
        "value": 0.086
      },
      {
        "type": "R(pim)",
        "value": 0.045
      },
      {
        "type": "I/SigI",
        "value": 8.500
      },
      {
        "type": "Completeness",
        "value": 92.500
      },
      {
        "type": "Redundancy",
        "value": 3.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 2793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.546
        },
        {
          "type": "R(meas)",
          "value": 0.685
        },
        {
          "type": "R(pim)",
          "value": 0.406
        },
        {
          "type": "Completeness",
          "value": 62.200
        },
        {
          "type": "Redundancy",
          "value": 2.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.051
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 3339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.442
        },
        {
          "type": "R(meas)",
          "value": 0.537
        },
        {
          "type": "R(pim)",
          "value": 0.301
        },
        {
          "type": "Completeness",
          "value": 74.800
        },
        {
          "type": "Redundancy",
          "value": 2.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.746
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 4053,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.410
        },
        {
          "type": "R(meas)",
          "value": 0.496
        },
        {
          "type": "R(pim)",
          "value": 0.276
        },
        {
          "type": "Completeness",
          "value": 88.600
        },
        {
          "type": "Redundancy",
          "value": 2.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.777
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 4059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "R(meas)",
          "value": 0.439
        },
        {
          "type": "R(pim)",
          "value": 0.235
        },
        {
          "type": "Completeness",
          "value": 90.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.830
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 4021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "R(meas)",
          "value": 0.358
        },
        {
          "type": "R(pim)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 90.000
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.883
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.090],
      "number_observations_unique": 4106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "R(meas)",
          "value": 0.295
        },
        {
          "type": "R(pim)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 90.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.914
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.140],
      "number_observations_unique": 4161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.218
        },
        {
          "type": "R(meas)",
          "value": 0.258
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 92.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.190],
      "number_observations_unique": 4241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 94.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.250],
      "number_observations_unique": 4329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.189
        },
        {
          "type": "R(pim)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations_unique": 4332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "R(pim)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 95.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 4376,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "R(pim)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.480],
      "number_observations_unique": 4327,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "R(pim)",
          "value": 0.068
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.580],
      "number_observations_unique": 4351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "R(pim)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.700],
      "number_observations_unique": 4430,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.840],
      "number_observations_unique": 4412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.020],
      "number_observations_unique": 4434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.250],
      "number_observations_unique": 4439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [4.090,3.580],
      "number_observations_unique": 4513,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.044
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [5.150,4.090],
      "number_observations_unique": 4457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [40.000,5.150],
      "number_observations_unique": 4541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "R(pim)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.000	40.000	1.970
High resolution limit [Å]	1.900	5.150	1.930
R(merge)	0.0730	0.0310	0.4420
R(meas)	0.0860	0.0360	0.5370
R(pim)	0.0450	0.0190	0.3010
CC(1/2)	-	0.996	0.746
Completeness [%]	92.5	98.5	74.8
Multiplicity	3.4	3.6	2.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
40.000	-	5.150	0.0310	0.0360	0.0190	0.996	98.5	3.6
5.150	-	4.090	0.0310	0.0370	0.0190	0.994	97.9	3.3
4.090	-	3.580	0.0370	0.0440	0.0230	0.993	98.5	3.4
3.580	-	3.250	0.0450	0.0540	0.0280	0.990	98.3	3.5
3.250	-	3.020	0.0550	0.0650	0.0340	0.989	97.6	3.5
3.020	-	2.840	0.0700	0.0830	0.0430	0.986	98.0	3.5
2.840	-	2.700	0.0860	0.1010	0.0530	0.982	97.2	3.5
2.700	-	2.580	0.0970	0.1140	0.0600	0.981	96.6	3.6
2.580	-	2.480	0.1110	0.1300	0.0680	0.974	96.5	3.6
2.480	-	2.390	0.1280	0.1510	0.0790	0.971	96.3	3.6
2.390	-	2.320	0.1420	0.1670	0.0870	0.966	95.5	3.6
2.320	-	2.250	0.1610	0.1890	0.0990	0.958	95.5	3.5
2.250	-	2.190	0.1800	0.2120	0.1120	0.944	94.0	3.5
2.190	-	2.140	0.2180	0.2580	0.1350	0.928	92.3	3.5
2.140	-	2.090	0.2490	0.2950	0.1560	0.914	90.4	3.4
2.090	-	2.050	0.3030	0.3580	0.1900	0.883	90.0	3.4
2.050	-	2.010	0.3690	0.4390	0.2350	0.830	90.0	3.3
2.010	-	1.970	0.4100	0.4960	0.2760	0.777	88.6	2.9
1.970	-	1.930	0.4420	0.5370	0.3010	0.746	74.8	2.7
1.930	-	1.900	0.5460	0.6850	0.4060	0.051	62.2	2.5