Data quality metrics extracted from 3q9j.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": "136d6312c3270543c94a41affba0ce62",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 41.78,
    "b": 41.78,
    "c": 63.06,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91970,0.91290],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.0,2.550],
    "number_observations_unique": 3979,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.039
      },
      {
        "type": "I/SigI",
        "value": 14.570
      },
      {
        "type": "Completeness",
        "value": 98.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.620,2.550],
      "number_observations": 1423,
      "number_observations_unique": 616,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.620],
      "number_observations": 1195,
      "number_observations_unique": 547,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.657
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.690],
      "number_observations": 1359,
      "number_observations_unique": 594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.620
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations": 1130,
      "number_observations_unique": 502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.850],
      "number_observations": 1190,
      "number_observations_unique": 528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.940],
      "number_observations": 1178,
      "number_observations_unique": 522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 6.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.050],
      "number_observations": 1209,
      "number_observations_unique": 536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 8.6
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.160],
      "number_observations": 1023,
      "number_observations_unique": 450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 8.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.290],
      "number_observations": 1036,
      "number_observations_unique": 466,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 10.2
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.440],
      "number_observations": 884,
      "number_observations_unique": 404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 19.9
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.610],
      "number_observations": 1016,
      "number_observations_unique": 445,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 22.5
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.800],
      "number_observations": 776,
      "number_observations_unique": 367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 24.4
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.310,4.030],
      "number_observations": 789,
      "number_observations_unique": 349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 31.8
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.660,4.310],
      "number_observations": 795,
      "number_observations_unique": 356,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 33.4
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.660],
      "number_observations": 631,
      "number_observations_unique": 293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 31.0
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    },
    {
      "resolution_limits": [5.700,5.100],
      "number_observations": 560,
      "number_observations_unique": 256,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 28.9
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    },
    {
      "resolution_limits": [6.580,5.700],
      "number_observations": 558,
      "number_observations_unique": 247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 33.4
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [8.060,6.580],
      "number_observations": 485,
      "number_observations_unique": 216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 40.7
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [11.410,8.060],
      "number_observations": 278,
      "number_observations_unique": 128,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 40.9
        },
        {
          "type": "Completeness",
          "value": 85.300
        }
      ]
    },
    {
      "resolution_limits": [20.0,11.410],
      "number_observations": 120,
      "number_observations_unique": 56,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "I/SigI",
          "value": 43.3
        },
        {
          "type": "Completeness",
          "value": 59.600
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 20.000 20.000 2.690
High resolution limit [Å] 2.550 11.410 2.620
R(merge) 0.0390 0.0180 0.6570
Completeness [%] 98.1 59.6 99.5


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

Resolution [Å] R(merge) Completeness [%]
20.000-11.410 0.0180 59.6
11.410-8.060 0.0170 85.3
8.060-6.580 0.0190 95.6
6.580-5.700 0.0200 94.3
5.700-5.100 0.0220 94.8
5.100-4.660 0.0220 93.9
4.660-4.310 0.0240 98.3
4.310-4.030 0.0230 99.1
4.030-3.800 0.0280 99.2
3.800-3.610 0.0340 99.8
3.610-3.440 0.0400 99.0
3.440-3.290 0.0860 98.7
3.290-3.160 0.0960 100.0
3.160-3.050 0.0970 100.0
3.050-2.940 0.1310 100.0
2.940-2.850 0.1690 100.0
2.850-2.770 0.2990 100.0
2.770-2.690 0.6200 99.0
2.690-2.620 0.6570 99.5
2.620-2.550 0.5090 100.0