Data quality metrics extracted from 3s6d.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": "abb6cc6552aae8919f4dd5936a3067a4",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 130.07,
    "b": 42.46,
    "c": 50.21,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97650],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.200],
    "number_observations_unique": 14215,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.100
      },
      {
        "type": "I/SigI",
        "value": 15.220
      },
      {
        "type": "Completeness",
        "value": 96.200
      },
      {
        "type": "Redundancy",
        "value": 7.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.260,2.200],
      "number_observations": 6085,
      "number_observations_unique": 909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.338
        },
        {
          "type": "I/SigI",
          "value": 5.520
        },
        {
          "type": "Completeness",
          "value": 85.800
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.260],
      "number_observations": 6477,
      "number_observations_unique": 923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.273
        },
        {
          "type": "I/SigI",
          "value": 6.440
        },
        {
          "type": "Completeness",
          "value": 89.400
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations": 6424,
      "number_observations_unique": 936,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.260
        },
        {
          "type": "I/SigI",
          "value": 6.890
        },
        {
          "type": "Completeness",
          "value": 91.500
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.390],
      "number_observations": 6293,
      "number_observations_unique": 921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "I/SigI",
          "value": 7.380
        },
        {
          "type": "Completeness",
          "value": 93.500
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.460],
      "number_observations": 6727,
      "number_observations_unique": 924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 8.340
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.540],
      "number_observations": 6798,
      "number_observations_unique": 912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 9.320
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.630],
      "number_observations": 6672,
      "number_observations_unique": 874,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "I/SigI",
          "value": 10.250
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.730],
      "number_observations": 5650,
      "number_observations_unique": 847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 10.640
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.840],
      "number_observations": 6774,
      "number_observations_unique": 836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "I/SigI",
          "value": 13.430
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.970],
      "number_observations": 6262,
      "number_observations_unique": 790,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 15.390
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.110],
      "number_observations": 6310,
      "number_observations_unique": 763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 17.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.280],
      "number_observations": 5964,
      "number_observations_unique": 718,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 21.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.480],
      "number_observations": 5475,
      "number_observations_unique": 677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 23.480
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.720],
      "number_observations": 5107,
      "number_observations_unique": 637,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 26.730
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [4.400,4.020],
      "number_observations": 4752,
      "number_observations_unique": 599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 28.400
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.400],
      "number_observations": 4128,
      "number_observations_unique": 535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 29.030
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [5.680,4.920],
      "number_observations": 3774,
      "number_observations_unique": 482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 27.410
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [6.960,5.680],
      "number_observations": 3342,
      "number_observations_unique": 418,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 25.880
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [9.840,6.960],
      "number_observations": 2603,
      "number_observations_unique": 340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 31.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,9.840],
      "number_observations": 1229,
      "number_observations_unique": 174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 32.350
        },
        {
          "type": "Completeness",
          "value": 85.300
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 2.320
High resolution limit [Å] 2.200 9.840 2.260
R(merge) 0.1000 0.0420 0.2730
Completeness [%] 96.2 85.3 89.4
Multiplicity 7.5 - -


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

Resolution [Å] R(merge) Completeness [%]
50.000-9.840 0.0420 85.3
9.840-6.960 0.0490 100.0
6.960-5.680 0.0610 99.8
5.680-4.920 0.0570 99.8
4.920-4.400 0.0570 99.4
4.400-4.020 0.0590 99.5
4.020-3.720 0.0660 99.7
3.720-3.480 0.0740 100.0
3.480-3.280 0.0830 100.0
3.280-3.110 0.1010 100.0
3.110-2.970 0.1230 99.4
2.970-2.840 0.1420 99.6
2.840-2.730 0.1870 97.4
2.730-2.630 0.1840 99.0
2.630-2.540 0.1930 98.1
2.540-2.460 0.2120 95.5
2.460-2.390 0.2550 93.5
2.390-2.320 0.2600 91.5
2.320-2.260 0.2730 89.4
2.260-2.200 0.3380 85.8