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

Data quality metrics extracted from 2iia.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": "9824b7cbbd9e61493f44fd03d33abe35",
  "space_group_name": "P 4",
  "unit_cell": {
    "a": 57.274,
    "b": 57.274,
    "c": 39.788,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30.000,1.800],
    "number_observations_unique": 11936,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.031
      },
      {
        "type": "I/SigI",
        "value": 15.900
      },
      {
        "type": "Completeness",
        "value": 98.500
      },
      {
        "type": "Redundancy",
        "value": 4.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.83,1.80],
      "number_observations_unique": 537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "Completeness",
          "value": 92.00
        },
        {
          "type": "Redundancy",
          "value": 3.50
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.83],
      "number_observations_unique": 591,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.17
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.86],
      "number_observations_unique": 599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.90],
      "number_observations_unique": 609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.94],
      "number_observations_unique": 597,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.98],
      "number_observations_unique": 602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [2.08,2.03],
      "number_observations_unique": 588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.08],
      "number_observations_unique": 618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.13],
      "number_observations_unique": 604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.20],
      "number_observations_unique": 592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.27],
      "number_observations_unique": 602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.35],
      "number_observations_unique": 609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.44],
      "number_observations_unique": 595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.55],
      "number_observations_unique": 619,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    },
    {
      "resolution_limits": [2.86,2.69],
      "number_observations_unique": 604,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.86],
      "number_observations_unique": 605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.03
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 4.70
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.08],
      "number_observations_unique": 609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 4.60
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.39],
      "number_observations_unique": 608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "Completeness",
          "value": 98.70
        },
        {
          "type": "Redundancy",
          "value": 4.50
        }
      ]
    },
    {
      "resolution_limits": [4.88,3.88],
      "number_observations_unique": 588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "Completeness",
          "value": 95.60
        },
        {
          "type": "Redundancy",
          "value": 4.30
        }
      ]
    },
    {
      "resolution_limits": [30.00,4.88],
      "number_observations_unique": 560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 86.80
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	30.000	30.000	1.860
High resolution limit [Å]	1.800	4.880	1.830
R(merge)	0.0310	0.0180	0.1700
Completeness [%]	98.5	86.8	99.0
Multiplicity	4.5	4.0	3.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
30.000	-	4.880	0.0180	86.8	4.0
4.880	-	3.880	0.0190	95.6	4.3
3.880	-	3.390	0.0210	98.7	4.5
3.390	-	3.080	0.0250	99.8	4.6
3.080	-	2.860	0.0300	99.5	4.7
2.860	-	2.690	0.0320	99.8	4.7
2.690	-	2.550	0.0400	99.8	4.7
2.550	-	2.440	0.0450	100.0	4.6
2.440	-	2.350	0.0490	100.0	4.7
2.350	-	2.270	0.0540	99.7	4.7
2.270	-	2.200	0.0600	100.0	4.6
2.200	-	2.130	0.0650	100.0	4.6
2.130	-	2.080	0.0740	100.0	4.6
2.080	-	2.030	0.0890	100.0	4.5
2.030	-	1.980	0.0980	100.0	4.6
1.980	-	1.940	0.1070	100.0	4.5
1.940	-	1.900	0.1350	99.8	4.5
1.900	-	1.860	0.1420	99.7	4.4
1.860	-	1.830	0.1700	99.0	3.9
1.830	-	1.800	0.2140	92.0	3.5